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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 24
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Research Articles

Density functional theory study of the NO2-sensing mechanism on a WO3 (0 0 1) surface: the role of surface oxygen vacancies in the formation of NO and NO3

Xiao HanTianjin Key Laboratory of Organic Solar Cells and Photochemical Conversion, School of Chemistry and Chemical Engineering, Tianjin University of Technology, Tianjin, ChinaView further author information
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Xiaohong YinTianjin Key Laboratory of Organic Solar Cells and Photochemical Conversion, School of Chemistry and Chemical Engineering, Tianjin University of Technology, Tianjin, ChinaCorrespondence[email protected]
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Pages 3546-3555 | Received 06 Jun 2016, Accepted 28 Sep 2016, Published online: 08 Nov 2016

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Chao Zhang, Bingbing Zheng, Jie Wang & Yifan Luo. (2018) Solution precursor plasma sprayed tungsten oxide particles and coatings. Materials and Manufacturing Processes 33:10, pages 1107-1114.
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D. Simon Patrick, P. Bharathi, S. Kamalakannan, J. Archana, M. Navaneethan & M. Krishna Mohan. (2024) Confined oxidation of 2D WS2 nanosheets forming WO3/WS2 nanocomposites for room temperature NO2 gas sensing application. Applied Surface Science 642, pages 158554.
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Saeed Hasannia, Mohammad Kazemeini & Abdolvahab Seif. (2023) Selective oxidative conversion of cyclohexylamine to cyclohexanone oxime using an efficient Co-WO3 catalyst: Experimental and theoretical investigations. Chemical Engineering Science 282, pages 119215.
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Shaohong Wei, Gaofeng Chang, Yang Liu, Yongdong Wu, Yan Zhang, Yueli Hu & Wei Zhang. (2023) Heterojunction and exposed facet engineering of ZnO/ WO3 flower structure for fast and sensitive low-concentration NO2 sensing. Materials Research Bulletin 163, pages 112218.
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Saeed Hasannia, Mohammad Kazemeini, Abdolvahab Seif & Alimorad Rashidi. (2022) Investigations of the ODS process utilizing CNT- and CNF-based WO3 catalysts for environmental depollution: experimental and theoretical aspects. Environmental Science and Pollution Research 30:10, pages 26417-26434.
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Yuan Chi, Jialuo Han, Jiewei Zheng, Jiong Yang, Zhenbang Cao, Mohammad B. Ghasemian, Md. Arifur Rahim, Kourosh Kalantar-Zadeh, Priyank Kumar & Jianbo Tang. (2022) Insights into the Interfacial Contact and Charge Transport of Gas-Sensing Liquid Metal Marbles. ACS Applied Materials & Interfaces 14:26, pages 30112-30123.
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Irem Tanyeli, Iwan Darmadi, Martin Sech, Christopher Tiburski, Joachim Fritzsche, Olof Andersson & Christoph Langhammer. (2022) Nanoplasmonic NO 2 Sensor with a Sub-10 Parts per Billion Limit of Detection in Urban Air . ACS Sensors 7:4, pages 1008-1018.
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Burcu Karagoz, Roman Tsyshevsky, Lena Trotochaud, Yi Yu, Osman Karslıoğlu, Monika Blum, Bryan Eichhorn, Hendrik Bluhm, Maija M. Kuklja & Ashley R. Head. (2021) NO 2 Interactions with MoO 3 and CuO at Atmospherically Relevant Pressures . The Journal of Physical Chemistry C 125:30, pages 16489-16497.
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Chengyu Yang, Ying Yang, Chengxin Zhang, Hui Yu, Tingting Wang, Keying Shi, Zhuanfang Zhang, Dongjie Wang & Xiangting Dong. (2021) High selectivity of Ag-doped Fe2O3 hollow nanofibers in H2S detection at room operating temperature. Sensors and Actuators B: Chemical 341, pages 129919.
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Saeed Hasannia, Mohammad Kazemeini, Abdolvahab Seif & Alimorad Rashidi. (2021) Oxidative desulfurization of a model liquid fuel over an rGO-supported transition metal modified WO3 catalyst: Experimental and theoretical studies. Separation and Purification Technology 269, pages 118729.
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Fengting Li, Zhikun Wang, Yunying Jiang, Chunling Li, Shuangqing Sun, Shougang Chen & Songqing Hu. (2021) DFT study on the adsorption of deprotonated benzotriazole on the defective copper surfaces. Corrosion Science 186, pages 109458.
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Fabien Can, Xavier Courtois & Daniel Duprez. (2021) Tungsten-Based Catalysts for Environmental Applications. Catalysts 11:6, pages 703.
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Jinniu Zhang, Deying Leng, Lizhai Zhang, Gang Li, Fei Ma, Jianzhi Gao, Hongbing Lu & Benpeng Zhu. (2021) Porosity and oxygen vacancy engineering of mesoporous WO3 nanofibers for fast and sensitive low-temperature NO2 sensing. Journal of Alloys and Compounds 853, pages 157339.
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Linyan ZHAO, Yangsi LIU, Xiaoli XI, Liwen MA & Zuoren NIE. (2021) First-principles Study on Nanoscale Tungsten Oxide: a Review. Journal of Inorganic Materials 36:11, pages 1125.
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Filip Zasada, Pâmella Vasconcelos Borges Pinho, Witold Piskorz, Camillo Hudy, Janusz Janas, Joanna Gryboś, Kinga Góra-Marek & Zbigniew Sojka. (2020) Adsorption of NO 2 and NO 3 on Cobalt Spinel Nanocubes and Interfacial Dynamics of the Resultant NO x Adspecies ( x = 1, 2, and 3): DFT, Atomistic Thermodynamic, IR, and Isotopic Exchange Study . The Journal of Physical Chemistry C 124:36, pages 19681-19697.
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Anna Staerz, Simona Somacescu, Mauro Epifani, Tetsuya Kida, Udo Weimar & Nicolae Barsan. (2020) WO 3 -Based Gas Sensors: Identifying Inherent Qualities and Understanding the Sensing Mechanism . ACS Sensors 5:6, pages 1624-1633.
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Qifeng Yao, Guanghui Ren, Kai Xu, Lianqing Zhu, Hareem Khan, Md Mohiuddin, Muhammad Waqas Khan, Bao Yue Zhang, Azmira Jannat, Farjana Haque, Syed Zahin Reza, Yichao Wang, Xiaoming Wen, Arnan Mitchell & Jian Zhen Ou. (2019) 2D Plasmonic Tungsten Oxide Enabled Ultrasensitive Fiber Optics Gas Sensor. Advanced Optical Materials 7:24.
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Pengfei Zhou, Yanbai Shen, Sikai Zhao, Guodong Li, Yaoyu Yin, Rui Lu, Shuling Gao, Cong Han & Dezhou Wei. (2019) NO2 sensing properties of WO3 porous films with honeycomb structure. Journal of Alloys and Compounds 789, pages 129-138.
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Yuxuan Zhang, Wen Zeng & Yanqiong Li. (2019) NO2 and H2 sensing properties for urchin-like hexagonal WO3 based on experimental and first-principle investigations. Ceramics International 45:5, pages 6043-6050.
Crossref
Brahmananda Chakraborty. 2019. Fundamentals and Sensing Applications of 2D Materials. Fundamentals and Sensing Applications of 2D Materials 145 203 .
Rajeswari Ponnusamy, Brahmananda Chakraborty & Chandra Sekhar Rout. (2018) Pd-Doped WO 3 Nanostructures as Potential Glucose Sensor with Insight from Electronic Structure Simulations . The Journal of Physical Chemistry B 122:10, pages 2737-2746.
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Rajeswari Ponnusamy, Abhijeet Gangan, Brahmananda Chakraborty & Chandra Sekhar Rout. (2018) Tuning the pure monoclinic phase of WO3 and WO3-Ag nanostructures for non-enzymatic glucose sensing application with theoretical insight from electronic structure simulations. Journal of Applied Physics 123:2.
Crossref
Saeed Hasannia, Mohammad Kazemeini, Abdolvahab Seif & alimorad rashidi. (2022) Investigations of the Oxidative Desulfurization Process Using Cnt and Cnf-Based Wo3 Catalysts: Experimental and Computational Evaluations. SSRN Electronic Journal.
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