Advanced search
Publication Cover
Journal of Sulfur Chemistry Volume 37, 2016 - Issue 2
Submit an article Journal homepage
968
Views
121
CrossRef citations to date
0
Altmetric
Original Articles

Application of carbon nanostructures toward SO2 and SO3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

Ali Shokuhi RadDepartment of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, IranCorrespondence[email protected]
[email protected]
,
Mehri EsfahanianDepartment of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
,
Sina MalekiDepartment of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
&
Gelare GharatiDepartment of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Pages 176-188 | Received 11 May 2015, Accepted 01 Nov 2015, Published online: 20 Jan 2016

Citations (121)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (14)

Mustafa M. Kadhim, S. Alomar, Safa K. Hachim, Sallalh Ahmed Abdullaha, Taleeb Zedan Taban & N. Alnasoud. (2023) BeO nanotube as a promising material for anticancer drugs delivery system. Computer Methods in Biomechanics and Biomedical Engineering 26:15, pages 1889-1897.
Read now
Saeedeh Kamalinahad & Esmail Vessally. (2023) Assessing the sensing performance of a decorated B22 nanocluster for SO2 gas detection: an in silico study. Journal of Sulfur Chemistry 0:0, pages 1-18.
Read now
Qingyu Zhang, Jin Mao, Wencai Peng, Han Li, Liqiang Qian, Wanxi Yang & Jichang Liu. (2023) A DFT study on selective adsorption of NH3 from ammonia synthesis tail gas with typical aliphatic boranes. Molecular Physics 121:15.
Read now
Maliha Nishat, Md. Rakib Hossain, Md. Mehade Hasan, Md. Kamal Hossain, Md. Abul Hossain & Farid Ahmed. (2023) Interaction of Anagrelide drug molecule on pristine and doped boron nitride nanocages: a DFT, RDG, PCM and QTAIM investigation. Journal of Biomolecular Structure and Dynamics 41:8, pages 3413-3429.
Read now
Sumaiya Yeasmin, Md. Mehade Hasan, Adita Afrin Oishi, Shahida Akter Bithe, Debashis Roy & Ali Shokhi Rad. (2023) A first principles study of adsorption of hydrazine on C20, C40 and C60 fullerene nanoclusters. Molecular Simulation 49:6, pages 551-564.
Read now
Md. Mehade Hasan, Md. Humaun Kabir, Md. Alamgir Badsha & Md. Rakib Hossain. (2022) A first-principles DFT study on the adsorption behaviour of CO, CO2, and O3 on pristine B24N24 and silicon-decorated B24N24 nanosheet. Phosphorus, Sulfur, and Silicon and the Related Elements 197:1, pages 54-61.
Read now
Nontawat Ploysongsri & Vithaya Ruangpornvisuti. (2021) Adsorption of sulfur-containing gases on B36 nanocluster: a DFT study. Journal of Sulfur Chemistry 42:4, pages 383-396.
Read now
Gang Liu, Ya Wang, Jianpeng Li, Ying Liu & Maryam Salehabadi. (2021) Hydrogen sulfide gas detection by Au-decorated ZnO nanotube: a computational study and comparison to experimental observations. Journal of Sulfur Chemistry 42:1, pages 40-50.
Read now
Liu Gang, Song Guo, Qixiang Wu & Liang Wu. (2020) Investigation of the metformin drug-sensing mechanism on the decorated and pristine boron nitride semiconductor: ab-initio study. Molecular Physics 118:24.
Read now
Xiaojie Su, Shehua Yang, Yuxia Song, Jing Li, Lixiao Wei & Jing Zhao. (2020) Adsorption of sulfathiazole drug on the platinum-decorated zinc oxide nanotubes. Journal of Sulfur Chemistry 41:6, pages 645-656.
Read now
Zahra Rahmani, Ladan Edjlali, Esmail Vessally, Akram Hosseinian & Parvaneh Delir Kheirollahi Nezhad. (2020) A DFT study on the sulfanilamide interaction with graphyne-like boron nitride nanosheet. Journal of Sulfur Chemistry 41:5, pages 483-497.
Read now
Mohammad Ghashghaee, Zahra Azizi & Mehdi Ghambarian. (2020) Substitutional doping of black phosphorene with boron, nitrogen, and arsenic for sulfur trioxide detection: a theoretical perspective. Journal of Sulfur Chemistry 41:4, pages 399-420.
Read now
Ali Shokuhi Rad, Samaneh Alijantabar Aghouzi, Nazanin Motaghedi, Sina Maleki & Majid Peyravi. (2016) Theoretical study of chemisorption of cyanuric fluoride and S-triazine on the surface of Al-doped graphene. Molecular Simulation 42:18, pages 1519-1527.
Read now
Ali Shokuhi Rad, Saeed Ghasemi Ateni, Habib-allah Tayebi, Peiman Valipour & Vahid Pouralijan Foukolaei. (2016) First-principles DFT study of SO2 and SO3 adsorption on 2PANI: a model for polyaniline response. Journal of Sulfur Chemistry 37:6, pages 622-631.
Read now

Articles from other publishers (107)

Ernest C. Agwamba, Maxwell-Borjor A. Eba, Ibtehaj F. Alshdoukhi, Ali Shawabkeh, Ismail Hossain, Onyinye J. Ikenyirimba, Gideon E. Mathias, Tomsmith O. Unimuke, Adedapo S. Adeyinka & Hitler Louis. (2024) Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing. Materials Science and Engineering: B 299, pages 117022.
Crossref
P. Kalpana Devi & K.K. Singh. (2023) Enhancement of electronic and optical characteristics of graphene by doping with transition metals – DFT method. Physica B: Condensed Matter 669, pages 415309.
Crossref
Pengcheng Zhu, Xingbin Zhang, Shufen Wang & Yongliang Zhu. (2023) Electron regulation and gas-sensitivity analysis of hBN-Graphene lateral heterojunctions——First principle study. Journal of Molecular Graphics and Modelling, pages 108658.
Crossref
Zhi Zhang, Hao Zhu, Wenjie Zhang, Zhaoyang Zhang, Jinzhong Lu, Kun Xu, Yang Liu & Viboon Saetang. (2023) A review of laser-induced graphene: From experimental and theoretical fabrication processes to emerging applications. Carbon 214, pages 118356.
Crossref
Christian Aimé Njeumen, Geh Wilson Ejuh, Yannick Tadjouteu Assatse, Richard Arnaud Yossa Kamsi, Carol Trudel Tchouank Tekou, Serge Sylvain Zekeng & Jean Marie Bienvenu Ndjaka. (2023) Application of carbon nanostructures toward acetylsalicylic acid adsorption: A comparison between fullerene ylide and graphene oxide by DFT calculations. Computational and Theoretical Chemistry 1227, pages 114221.
Crossref
Rodolfo Daniel Ávila-Avilés. (2023) Quantum chemical analysis of isomerization and protonation of amino group in D-glucosamine. MRS Communications 13:6, pages 1303-1308.
Crossref
B.R.D. Gampika, C.L. Malonga Matanou, B.R. Malonda-Boungou, A.T. Raji, M. N’dollo & P.S. Moussounda. (2023) Adsorption and decomposition of SOx (x = 1, 2, 3) on Au(001) surface: A DFT-based study with van der Waals correction. Surface Science 734, pages 122318.
Crossref
Antu Das, Palash Dhali, Adita Afrin Oishi, Debashis Roy, Ali Shokuhi Rad & Md. Mehade Hasan. (2022) Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped X12Y12 (X=Al, B and Y=N, P) nano-cages: a first-principles study. Structural Chemistry 34:4, pages 1439-1456.
Crossref
Gideon A. Okon, Hitler Louis, Ededet A. Eno, Kelechi Chukwuemeka, Ernest C. Agwamba & Adedapo S. Adeyinka. (2023) First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies. Journal of Molecular Modeling 29:8.
Crossref
Poonam Chalase, Swapnil Deshpande, Sandip Kumavat & Mrinalini Deshpande. (2023) Adsorption mechanism of different toxic gases onto pristine BNC 2 and Al-doped BNC 2 monolayers . Physical Chemistry Chemical Physics 25:26, pages 17337-17351.
Crossref
Shahida Akter Bithe, Mehade Hasan, Adita Afrin Oishi, Palash Dhali & Debashis Roy. (2023) To understand the miglitol adsorption behavior on BC3, BN, and GNS nanosheets using DFT and QTAIM analysis for drug delivery applications. Physica Scripta 98:7, pages 075010.
Crossref
Sheetikanta Mohanty, Debasish Panda, Ajit Dash, S. Sovan Kumar, Rohit Raj Padhi, Shrabani Guhathakurata & Sandipan Mallik. (2023) A Review on Borophene: A Potential Gas-Capture Material. Journal of Electronic Materials 52:7, pages 4434-4454.
Crossref
Ali Mirzaei, Somalapura Prakasha Bharath, Jin-Young Kim, Krishna K. Pawar, Hyoun Woo Kim & Sang Sub Kim. (2023) N-Doped Graphene and Its Derivatives as Resistive Gas Sensors: An Overview. Chemosensors 11:6, pages 334.
Crossref
R. A. Taha, A. S. Shalabi, M. M. Assem & K. A. Soliman. (2023) DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages. Journal of Molecular Modeling 29:5.
Crossref
Adanna D. Nwagu, Hitler Louis, Henry O. Edet, Innocent Benjamin, Vincent N. Osabor & Adedapo S. Adeyinka. (2023) Computational study on nickel doped encapsulated Mg, K, Ca on pristine C24 nanocage for gas sensing applications. Materials Science in Semiconductor Processing 157, pages 107334.
Crossref
Khang D. Pham, Thanh-Dung Hoang, Qui-Thanh Nguyen & Duc-Quang Hoang. (2023) Fe-doped SnSe monolayer: A promising 2D material for reusable SO2 gas sensor with high sensitivity. Journal of Alloys and Compounds 940, pages 168919.
Crossref
Ali Majdi, Ali Kadhim Wadday, Zainab Sabri Abbas, Mustafa M. Kadhim, Ahmed Mahdi Rheima, Maysm barzan, Laith Haitham Al-attia, Safa K. Hachim & Mohammed Abdul Hadi. (2023) Quantum capacitance of iron metal doped boron carbide monolayer-based for supercapacitors electrodes: A DFT study. Inorganic Chemistry Communications 150, pages 110480.
Crossref
Seema Aggarwal & Monica Anand. (2022) Modulation of the electronic and magnetic properties of pyridinic N-doped graphene with Ni/Cr. International Journal of Computational Materials Science and Engineering 12:01.
Crossref
D.O. Odey, H.O. Edet, H. Louis, T.E. Gber, A.D. Nwagu, S.A. Adalikwu & A.S. Adeyinka. (2023) Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations. Materials Today Sustainability 21, pages 100294.
Crossref
R. D. Ávila-Avilés & A. R. Vilchis-Nestor. (2023) Theoretical study on the interactions of Anemopsis californica compounds with graphene monolayers: A DFT perspective. MRS Advances 8:4, pages 95-102.
Crossref
Şener Özönder, Caner Ünlü, Cihat Güleryüz & Levent Trabzon. (2023) Doped Graphene Quantum Dots UV–vis Absorption Spectrum: A High-Throughput TDDFT Study. ACS Omega 8:2, pages 2112-2118.
Crossref
Vidit B. Zala, Rishit S. Shukla, Asadollah Bafekry, Sanjeev K. Gupta & P.N. Gajjar. (2022) In silico study of adsorption of oxide gases by MN4 (M = Be, Mg) monolayers. Applied Surface Science 605, pages 154711.
Crossref
Mustafa M. Kadhim, Ali Jihad, Safa K. Hachim, Sallal A. H. Abdullaha, Taleeb Zedan Taban & Ahmed Mahdi Rheima. (2022) A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug. Journal of Molecular Modeling 28:11.
Crossref
Ngakan Ketut Acwin Dwijendra, Indrajit Patra, Yehya M. Ahmed, Yaser Mohamed Hasan, Zainab Mohsen Najm, Zuhair I. Al Mashhadani & A. Kumar. (2022) Carbonyl sulfide gas detection by pure, Zn- and Cd-decorated AlP nano-sheet. Monatshefte für Chemie - Chemical Monthly 153:10, pages 873-880.
Crossref
S. Mejía Sintillo, Alejandro Bautista Hernández, Alejandra Alicia Peláez Cid, Wilfredo Ibarra Hernández & M. Salazar Villanueva. (2022) Cu n Clusters ( n = 13, 43, and 55) as Possible Degradant Agents of m SF 6 Molecules ( m = 1, 2): A DFT Study . ACS Omega 7:38, pages 34401-34411.
Crossref
Fawziah Alhajri, Mohamed M. Fadlallah, Amal Alkhaldi & Ahmed A. Maarouf. (2022) Hybrid MXene-Graphene/Hexagonal Boron Nitride Structures: Electronic and Molecular Adsorption Properties. Nanomaterials 12:16, pages 2739.
Crossref
Yani Guo, Cheng Zhang, Ye Chen & Zhengwei Nie. (2022) Research Progress on the Preparation and Applications of Laser-Induced Graphene Technology. Nanomaterials 12:14, pages 2336.
Crossref
A A Menazea, Nasser S Awwad, Hala A Ibrahium & H Elhosiny Ali. (2022) The effect of platinum decoration on the sensing characterisation of AlP nanosheets towards mercaptopurine drug. Pramana 96:2.
Crossref
Masoud Arabieh, Yavar T. Azar, Hamid Sepehrian & Javad Fasihi. (2022) DFT exploration of adsorptive performances of borophene to small sulfur-containing gases. Journal of Molecular Modeling 28:6.
Crossref
Hasnain Sajid, Sabir Ali Siddique, Ejaz Ahmed, Muhammad Arshad, Mazhar Amjad Gilani, Abdul Rauf, Muhammad Imran & Tariq Mahmood. (2022) DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases. Computational and Theoretical Chemistry 1211, pages 113694.
Crossref
Sabir Ali Siddique, Hasnain Sajid, Mazhar Amjad Gilani, Ejaz Ahmed, Muhammad Arshad & Tariq Mahmood. (2022) Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations. Computational and Theoretical Chemistry 1209, pages 113606.
Crossref
Qaba Qusain Afzal, Javeria Rafique, Kinza Jaffar, Mehvish Perveen, Javed Iqbal, M.S. Al-Buriahi, Sultan Alomairy, Z.A. Alrowaili & H.H. Somaily. (2022) DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug. Computational and Theoretical Chemistry 1209, pages 113584.
Crossref
Xu Liu, Fei-Feng Mao, Zhang-Min Li, Zhao-Hui Xu, Xue-Jun Shu, Jin-Peng Mi, Yan Zhou & Duan-Jian Tao. (2022) Solidothermal synthesis of nitrogen-decorated, ordered mesoporous carbons with large surface areas for efficient selective capture and separation of SO2. Chemical Engineering Journal 431, pages 134142.
Crossref
Lu Liu, Guangcai Shao, Peng Gong, Zhiwei Wu, Jiaming Chu, Yangang Hu, Junfeng Wang, Shuang Wang, Chenghang Zheng, Xiang Gao, Nathalie De Geyter & Rino Morent. (2022) Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2. Fuel 310, pages 122174.
Crossref
Tingyue Xie, Ping Wang, Cuifeng Tian, Guozheng Zhao, Jianfeng Jia, Chaozheng He, Chenxu Zhao & Haishun Wu. (2022) The Investigation of Adsorption Behavior of Gas Molecules on FeN3-Doped Graphene. Journal of Sensors 2022, pages 1-8.
Crossref
Ayesha AshrafJohn M. Herbert, Shabbir Muhammad, Bilal Ahmad Farooqi, Umar Farooq, Muhammad Salman & Khurshid Ayub. (2022) Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites. ACS Omega 7:2, pages 2260-2274.
Crossref
Muhammad Omor Faruk Patwary, M. Mahbubur Rahman, Md Khalid Bin Islam, Md Ackas Ali, Mohammad A. Halim & Farid Ahmed. (2022) Probing the non-bonding interaction of small molecules with graphene oxide using DFT based vibrational circular dichroism. Computational and Theoretical Chemistry 1207, pages 113503.
Crossref
Meryem Derdare & Abdel-Ghani Boudjahem. (2021) Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study. Structural Chemistry 32:6, pages 2159-2173.
Crossref
. (2021) Investigation of the Effect of 3d TM-TM Atom Co-Doped in Graphene Nanosheet: DFT Based Calculations. International Journal of Material and Mathematical Sciences, pages 122-132.
Crossref
Mehak Singla & Neena Jaggi. (2021) Synergistic effect of Cu decoration and N doping in divacancy defected graphene nanoribbons on hydrogen gas sensing properties: DFT study. Materials Chemistry and Physics 273, pages 125093.
Crossref
Monika Srivastava & Anurag Srivastava. (2021) Cu decorated functionalized graphene for Arsenic sensing in water: A first principles analysis. Applied Surface Science 560, pages 149700.
Crossref
Tarun Tarun, Paramjot Singh, Harmandar Kaur, Gurleen Kaur Walia, Deep Kamal Kaur Randhawa & B. C. Choudhary. (2021) Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study. Journal of Molecular Modeling 27:9.
Crossref
Ehab Salih & Ahmad I. Ayesh. (2021) Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation. Materials Chemistry and Physics 267, pages 124695.
Crossref
Xiankun Wu, Jia-Yin Zhang, Lin-Sen Zhou, Rong Guan, Wen-Tao Zheng, Zi-Qi Tian, Kuan Huang & Fujian Liu. (2021) Graphene-based mesoporous frameworks with ultrahigh nitrogen contents for highly efficient and selective sulfur dioxide capture. Chemical Engineering Journal 412, pages 128677.
Crossref
Xinyan Xia, Shiying Guo, Lili Xu, Tingting Guo, Zhenhua Wu & Shengli Zhang. (2021) Sensing Performance of SO₂, SO₃ and NO₂ Gas Molecules on 2D Pentagonal PdSe₂: A First-Principle Study. IEEE Electron Device Letters 42:4, pages 573-576.
Crossref
Shulin Yang, Xiaohan Qian, Huoxi Xu, Juan Xiong, Zhao Wang & Haoshuang Gu. (2021) The improved CO adsorption/sensing performance of Stone-Wales defected graphene doped with Fe: A DFT study. Physica E: Low-dimensional Systems and Nanostructures 128, pages 114603.
Crossref
Mehak Singla, Deepa Sharma & Neena Jaggi. (2021) Effect of transition metal (Cu and Pt) doping/ co-doping on hydrogen gas sensing capability of graphene: A DFT study. International Journal of Hydrogen Energy 46:29, pages 16188-16201.
Crossref
Heriberto Cruz-Martínez, Hugo Rojas-Chávez, Fernando Montejo-Alvaro, Yesica A. Peña-Castañeda, Pastor T. Matadamas-Ortiz & Dora I. Medina. (2021) Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview. Sensors 21:6, pages 1992.
Crossref
Suraj Kumar, Shisak Sharma, Rituparna Karmaker & Dipak Sinha. (2021) DFT study on the structural, optical and electronic properties of platinum group doped graphene. Materials Today Communications 26, pages 101755.
Crossref
Md. Rakib Hossain, Md. Mehade Hasan, Siraj Ud Daula Shamim, Tahmina Ferdous, Md. Abul Hossain & Farid Ahmed. (2021) First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages. Computational and Theoretical Chemistry 1197, pages 113156.
Crossref
Zemin Sun, Mengwei Yuan, Han Yang, Liu Lin, Genban Sun & Xiaojing Yang. (2021) Vacancy-defects turn off conjugated π bond shield activated catalytic molecular adsorption process. Applied Surface Science 543, pages 148790.
Crossref
Zohre Karami, Amin Hamed Mashhadzadeh, Sajjad Habibzadeh, Mohammad Reza Ganjali, El Mehdi Ghardi, Abdellatif Hasnaoui, Vahid Vatanpour, Gaurav Sharma, Amin Esmaeili, Florian J. Stadler & Mohammad Reza Saeb. (2021) Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study. Journal of Molecular Modeling 27:3.
Crossref
Jin‐Pei Deng, Wen‐Hua Chuang, Hsien‐Chang Kao & Bo‐Cheng Wang. (2021) Efficient small toxic gaseous molecule scavengers in metal‐defective graphene: A density functional analysis . Journal of the Chinese Chemical Society 68:3, pages 517-521.
Crossref
Faiza Younas, Muhammad Yasir Mehboob, Khurshid Ayub, Riaz Hussain, Ali Umar, Muhammad Usman Khan, Zobia Irshad & Muhammad Adnan. (2020) Efficient Cu Decorated Inorganic B 12 P 12 Nanoclusters for Sensing Toxic COCl 2 Gas: A Detailed DFT Study . Journal of Computational Biophysics and Chemistry 20:01, pages 85-97.
Crossref
Md. Rakib Hossain, Md. Mehade Hasan, Noor-E- Ashrafi, Hamidur Rahman, Mohammad Sadiqur Rahman, Farid Ahmed, Tahmina Ferdous & Md. Abul Hossain. (2021) Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight. Physica E: Low-dimensional Systems and Nanostructures 126, pages 114483.
Crossref
Huicong Zhang, Tao Wang, Yongsheng Zhang, Jiawei Wang, Baomin Sun & Wei-Ping Pan. (2020) A review on adsorbent/catalyst application for mercury removal in flue gas: Effect of sulphur oxides (SO2, SO3). Journal of Cleaner Production 276, pages 124220.
Crossref
Zhu Dandan, Fengxu Li, Sun Junqing & Amin Nazarian Shahrbabaki. (2020) Graphyne-like BN sheet as a selective gas sensor for NO2 gas: A quantum mechanical analysis. Materials Science in Semiconductor Processing 119, pages 105225.
Crossref
J. A. Prithi, Ramasamy ShanmugamG. Ranga RaoN. Rajalakshmi. (2020) Experimental and Theoretical Study on SO 2 Tolerance of Pt Electrocatalysts: Role of Carbon Support . Electroanalysis 32:11, pages 2555-2563.
Crossref
Negar Sheikhsoleimani, Morteza Rouhani & Hamid Saeidian. (2020) Computational evaluation of Ga-doped phagraphene as a work function-based sensor for detection of some air pollutant molecules. Inorganic Chemistry Communications 118, pages 107997.
Crossref
Ma Yinfei, Wang Li & Sajad Hamreh. (2020) A computational study on the potential application of yne-BN monolayer for selective detection of NO and CO gases. Monatshefte für Chemie - Chemical Monthly 151:7, pages 1039-1047.
Crossref
Muhammad Tayyab, Akhtar Hussain, Qurat ul Ain Asif & Waqar Adil. (2020) Band-gap tuning of graphene by Mg doping and adsorption of Br and Be on impurity: A DFT study. Computational Condensed Matter 23, pages e00469.
Crossref
Muhammad Tayyab, Akhtar Hussain, Waqar Adil, Shafqat Nabi & Qurat ul Ain Asif. (2020) Band-gap engineering of graphene by Al doping and adsorption of Be and Br on impurity: A computational study. Computational Condensed Matter 23, pages e00463.
Crossref
Tooba Afshari & Mohsen Mohsennia. (2019) Structural and electronic properties of adsorbed nucleobases on pristine and Al-doped coronene in absence and presence of external electric fields: a computational study. Structural Chemistry 31:2, pages 795-807.
Crossref
Hadi Basharnavaz, Aziz Habibi-Yangjeh & Seyed Hossein Kamali. (2020) Adsorption performance of SO2 gases over the transition metal/P‒codoped graphitic carbon nitride: A DFT investigation. Materials Chemistry and Physics 243, pages 122602.
Crossref
Zabiollah Mahdavifar, Zahra Nomresaz & Ehsan Shakerzadeh. (2020) Hetero-fullerenes C59M (M = B, Al, Ga, Ge, N, P, As) for sulfur dioxide gas sensing: Computational approach. Chemical Physics 530, pages 110606.
Crossref
Muhammad Ali, Nacir Tit & Zain Hassan Yamani. (2020) First principles study on the functionalization of graphene with Fe catalyst for the detection of CO2: Effect of catalyst clustering. Applied Surface Science 502, pages 144153.
Crossref
Hao Cui, Xiaoxing Zhang, Jun Zhang & Ying Zhang. (2019) Nanomaterials‐based gas sensors of SF 6 decomposed species for evaluating the operation status of high‐voltage insulation devices . High Voltage 4:4, pages 242-258.
Crossref
Xue Ye, Shenggui Ma, Xia Jiang, Zhishan Yang, Wenju Jiang & Hualin Wang. (2019) The adsorption of acidic gaseous pollutants on metal and nonmetallic surface studied by first-principles calculation: A review. Chinese Chemical Letters 30:12, pages 2123-2131.
Crossref
Riming Hu & Jiaxiang Shang. (2019) Quantum capacitance of transition metal and nitrogen co-doped graphenes as supercapacitors electrodes: A DFT study. Applied Surface Science 496, pages 143659.
Crossref
M.S.M. Shukri, M.N.S. Saimin, M.K. Yaakob, M.Z.A. Yahya & M.F.M. Taib. (2019) Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: A first principles study. Applied Surface Science 494, pages 817-828.
Crossref
P. Nazari & S. R. Setayesh. (2018) Effective degradation of Reactive Red 195 via heterogeneous electro-Fenton treatment: theoretical study and optimization. International Journal of Environmental Science and Technology 16:10, pages 6329-6346.
Crossref
Sasha Gazzari & Diego Cortés-Arriagada. (2019) Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments: A computational study. Journal of Molecular Liquids 289, pages 111137.
Crossref
Xu Wang & Yilong Liao. (2019) Selective detection of SO2 in SF6 insulation devices by Rh-doped HfSe2 monolayer: a first-principles study. Applied Physics A 125:7.
Crossref
Andy Mella & Diego Cortés-Arriagada. (2019) Computational quest of adsorbents based on doped graphene nanosheets for phosgene uptake, and analysis of the co-adsorption phenomena. Synthetic Metals 252, pages 142-150.
Crossref
Zahra Sharifi, Mahmoud Pakshir, Abbas Amini & Rahim Rafiei. (2019) Hybrid graphene oxide decoration and water-based polymers for mild steel surface protection in saline environment. Journal of Industrial and Engineering Chemistry 74, pages 41-54.
Crossref
Seyedeh Leila Fani, Zahra Tavangar & Ali Kazempour. (2019) Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage. Journal of Molecular Modeling 25:6.
Crossref
Mariana Zancan Tonel, Michael González-Durruthy, Ivana Zanella & Solange Binotto Fagan. (2019) Interactions of graphene derivatives with glutamate-neurotransmitter: A parallel first principles - Docking investigation. Journal of Molecular Graphics and Modelling 88, pages 121-127.
Crossref
Fouad N. Ajeel, Mohammed H. Mohammed & Alaa M. Khudhair. (2019) Effects of lithium impurities on electronic and optical properties of graphene nanoflakes: A DFT–TDDFT study. Chinese Journal of Physics 58, pages 109-116.
Crossref
Michael G. Stanford, Kaichun Yang, Yieu Chyan, Carter Kittrell & James M. Tour. (2019) Laser-Induced Graphene for Flexible and Embeddable Gas Sensors. ACS Nano 13:3, pages 3474-3482.
Crossref
Marilyn Esclance DMello, Nalini G. Sundaram, Akash Singh, Abhishek K. Singh & Suresh Babu Kalidindi. (2019) An amine functionalized zirconium metal–organic framework as an effective chemiresistive sensor for acidic gases. Chemical Communications 55:3, pages 349-352.
Crossref
Ruiyang Zhang, Da Fu, Jiaming Ni, Chunbao Sun & Shaoxian Song. (2019) Adsorption for SO2 gas molecules on B, N, P and Al doped MoS2: The DFT study. Chemical Physics Letters 715, pages 273-277.
Crossref
Karim Kakaei, Mehdi D. Esrafili & Ali Ehsani. 2019. Graphene Surfaces - Particles and Catalysts. Graphene Surfaces - Particles and Catalysts 387 437 .
Mitra Sherafati, Ali Shokuhi Rad, Mehdi Ardjmand, Amir Heydarinasab, Majid Peyravi & Mahmoud Mirzaei. (2018) Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases. Current Applied Physics 18:9, pages 1059-1065.
Crossref
Ali Shokuhi Rad. (2018) Comparison of X12Y12 (X=Al, B and Y=N, P) fullerene-like nanoclusters toward adsorption of dimethyl ether. Journal of Theoretical and Computational Chemistry 17:02, pages 1850013.
Crossref
Ali Shokuhi Rad & Aref Chourani. (2017) Nickel Based Paddle-Wheel Metal–Organic Frameworks Towards Adsorption of O3 and SO2 Molecules: Quantum-Chemical Calculations. Journal of Inorganic and Organometallic Polymers and Materials 27:6, pages 1826-1834.
Crossref
Ali Shokuhi RadAli MirabiMajid PeyraviMahmoud Mirzaei. (2017) Nickel-decorated B 12 P 12 nanoclusters as a strong adsorbent for SO 2 adsorption: Quantum chemical calculations . Canadian Journal of Physics 95:10, pages 958-962.
Crossref
M. Salimifard, A. Shokuhi Rad & K. Mahanpoor. (2017) Surface interaction of H2S, SO2, and SO3 on fullerene-like gallium nitride (GaN) nanostructure semiconductor. Solid State Communications 265, pages 6-11.
Crossref
Ali Shokuhi Rad, Samaneh Bagheri Novir, Soheil Mohseni, Nadia Ramezani Cherati & Ali Mirabi. (2017) A DFT study of O 2 and Cl 2 adsorption onto Al 12 N 12 fullerene-like nanocluster . Heteroatom Chemistry 28:5, pages e21396.
Crossref
Hemen Deka, Monali D. Saikia & Hemant K. Srivastava. (2017) Adsorption of Various Monoterpenoids on the Surface of Graphene and Nitrogen-Doped Graphene: A DFT Based Study. ChemistrySelect 2:19, pages 5248-5258.
Crossref
Ali Shokuhi Rad & Khurshid Ayub. (2017) O 3 and SO 2 sensing concept on extended surface of B 12 N 12 nanocages modified by Nickel decoration: A comprehensive DFT study. Solid State Sciences 69, pages 22-30.
Crossref
Ali Shokuhi Rad, Emad Sani, Ehsan Binaeian, Majid Peyravi & Mohsen Jahanshahi. (2017) DFT study on the adsorption of diethyl, ethyl methyl, and dimethyl ethers on the surface of gallium doped graphene. Applied Surface Science 401, pages 156-161.
Crossref
Ali Shokuhi Rad. (2017) Study of dimethyl ester interaction on the surface of Ga-doped graphene: Application of density functional theory. Journal of Molecular Liquids 229, pages 1-5.
Crossref
Xiaoxing Zhang, Hao Cui & Yingang Gui. (2017) Synthesis of Graphene-Based Sensors and Application on Detecting SF6 Decomposing Products: A Review. Sensors 17:2, pages 363.
Crossref
Ali Shokuhi Rad. (2017) Application of B12N12 and B12P12 as two fullerene-like semiconductors for adsorption of halomethane: Density functional theory study. Semiconductors 51:1, pages 134-138.
Crossref
Shinichi Takahashi, Junichi Shimanuki, Tetsuya Mashio, Atsushi Ohma, Hajime Tohma, Ayumi Ishihara, Yoshiko Ito, Yuri Nishino & Atsuo Miyazawa. (2017) Observation of ionomer in catalyst ink of polymer electrolyte fuel cell using cryogenic transmission electron microscopy. Electrochimica Acta 224, pages 178-185.
Crossref
Ali Shokuhi Rad, Daryoush Zareyee, Majid Peyravi & Mohsen Jahanshahi. (2016) Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations. Applied Surface Science 390, pages 444-451.
Crossref
Amirali Abbasi & Jaber Jahanbin Sardroodi. (2016) Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites. Journal of Nanostructure in Chemistry 6:4, pages 309-327.
Crossref
Ali Shokuhi Rad. (2016) DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene. Journal of Theoretical and Applied Physics 10:4, pages 307-313.
Crossref
Sara Gholami, Ali Shokuhi Rad, Amir Heydarinasab & Mehdi Ardjmand. (2016) Adsorption of adenine on the surface of nickel-decorated graphene; A DFT study. Journal of Alloys and Compounds 686, pages 662-668.
Crossref
Ali Shokuhi Rad, Hossein Pazoki, Soheil Mohseni, Daryoush Zareyee & Majid Peyravi. (2016) Surface study of platinum decorated graphene towards adsorption of NH 3 and CH 4. Materials Chemistry and Physics 182, pages 32-38.
Crossref
Ali Shokuhi Rad & Khurshid Ayub. (2016) Ni adsorption on Al12P12 nano-cage: A DFT study. Journal of Alloys and Compounds 678, pages 317-324.
Crossref
Ali Shokuhi Rad. (2016) Study on the surface interaction of Furan with X 12 Y 12 ( X  = B, Al, and Y  = N, P) semiconductors: DFT calculations . Heteroatom Chemistry 27:5, pages 316-322.
Crossref
Ali Shokuhi Rad & Daryoush Zareyee. (2016) Adsorption properties of SO 2 and O 3 molecules on Pt-decorated graphene: A theoretical study. Vacuum 130, pages 113-118.
Crossref
Ali Shokuhi Rad & Khurshid Ayub. (2016) Detailed surface study of adsorbed nickel on Al12N12 nano-cage. Thin Solid Films 612, pages 179-185.
Crossref
Ali Shokuhi Rad, Mehri Esfahanian, Etesam Ganjian, Habib-allah Tayebi & Samaneh Bagheri Novir. (2016) The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory study. Journal of Molecular Modeling 22:6.
Crossref
Guangzhi He & Hong He. (2016) DFT studies on the heterogeneous oxidation of SO 2 by oxygen functional groups on graphene . Physical Chemistry Chemical Physics 18:46, pages 31691-31697.
Crossref
Vidit B. Zala, Rishit S. Shukla, Asadollah Bafekry, Sanjeev K. Gupta & Pankajkumar N. Gajjar. (2022) In Silico Study of Adsorption of Oxide Gases by Mn4 (M = Be, Mg) Monolayers. SSRN Electronic Journal.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.