Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 19
Submit an article Journal homepage
372
Views
29
CrossRef citations to date
0
Altmetric
Research Articles

A DFT study of CO adsorbed on clean and hydroxylated anatase TiO2 (001) surfaces

Jessica Scaranto Dipartimento di Chimica Fisica, Università Ca’ Foscari di Venezia, Dorsoduro 2137, I-30123 Venezia, ItalyCorrespondence[email protected]
&
Santi Giorgianni Dipartimento di Chimica Fisica, Università Ca’ Foscari di Venezia, Dorsoduro 2137, I-30123 Venezia, Italy
Pages 1997-2003 | Received 07 May 2009, Accepted 01 Jun 2009, Published online: 21 Sep 2009

Citations (29)

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 (2)

Jessica Scaranto & Santi Giorgianni. (2013) DFT calculations of carbon monoxide adsorbed on anatase TiO2 (101) and (001) surfaces: correlation between the binding energy and the CO stretching frequency. Molecular Simulation 39:3, pages 245-249.
Read now
M. Nahali & F. Gobal. (2011) Theoretical study of nitrogen monoxide adsorption on small Si (x = 3–5) clusters. Molecular Physics 109:2, pages 229-237.
Read now

Articles from other publishers (27)

Malik Waqar Arshad, Young-Woo You, Young Jin Kim, Iljeong Heo & Seok Ki Kim. (2023) Effect of the support material of IrRu catalysts on CO-assisted NOx reduction. Chemical Engineering Journal 455, pages 140911.
Crossref
Javier Navarro‐Ruiz, Romuald Poteau, Iann C. Gerber & Iker del Rosal. 2022. Supported Metal Single Atom Catalysis. Supported Metal Single Atom Catalysis 241 337 .
Fabian Morteo‐Flores & Alberto Roldan. (2021) The Effect of Pristine and Hydroxylated Oxide Surfaces on the Guaiacol HDO Process: A DFT Study. ChemPhysChem 23:1.
Crossref
B. Chakraborty, I. Maity, P. Chung, M. Ho & P. Bhattacharyya. (2021) Understanding the Highly Selective Methanol Sensing Mechanism of Electrodeposited Pristine MoS 2 Using First Principle Analysis . IEEE Sensors Journal 21:15, pages 16484-16491.
Crossref
Lorenzo Mino, Luisa Mandrile, Luca Iannarelli, Chiara Portesi, Gianmario Martra & Andrea Mario Rossi. 2020. Characterization of Nanoparticles. Characterization of Nanoparticles 457 480 .
Lorenzo Mino, Matteo Signorile, Valentina Crocellà & Carlo Lamberti. (2018) Ti‐Based Catalysts and Photocatalysts: Characterization and Modeling. The Chemical Record 19:7, pages 1319-1336.
Crossref
Xiangchao Meng, Nan Yun & Zisheng Zhang. (2019) Recent advances in computational photocatalysis: A review. The Canadian Journal of Chemical Engineering 97:7, pages 1982-1998.
Crossref
A. Monamary, K. Vijayalakshmi & S. David Jereil. (2019) Hybrid Cr/TiO2/ITO nanoporous film prepared by novel two step deposition for room temperature hydrogen sensing. Physica B: Condensed Matter 553, pages 182-189.
Crossref
Bayu Tri Murti, Athika Darumas Putri, Suvardhan Kanchi, Myalowenkosi I. Sabela, Krishna Bisetty, Inamuddin & Abdullah M. Asiri. (2018) Light induced DNA-functionalized TiO2 nanocrystalline interface: Theoretical and experimental insights towards DNA damage detection. Journal of Photochemistry and Photobiology B: Biology 188, pages 159-176.
Crossref
Raina Panta, Chompoonoot Nanthamathee & Vithaya Ruangpornvisuti. (2018) Adsorption of hydrogen and hydrogen–containing gases on Pd– and Ag–single atoms doped on anatase TiO2 (1 0 1) surfaces and their sensing performance. Applied Surface Science 450, pages 112-121.
Crossref
Yuxuan Zhang, Wen Zeng, Hong Ye & Yanqiong Li. (2018) Enhanced carbon monoxide sensing properties of TiO2 with exposed (0 0 1) facet: A combined first-principle and experimental study. Applied Surface Science 442, pages 507-516.
Crossref
Janna Domenico, Michael E. Foster, Erik D. Spoerke, Mark D. Allendorf & Karl Sohlberg. (2018) Effect of Solvent and Substrate on the Surface Binding Mode of Carboxylate-Functionalized Aromatic Molecules. The Journal of Physical Chemistry C 122:20, pages 10846-10856.
Crossref
Eduard Araujo-Lopez, Luis Alcala Varilla, Nicola Seriani & Javier A. Montoya. (2016) TiO2 anatase's bulk and (001) surface, structural and electronic properties: A DFT study on the importance of Hubbard and van der Waals contributions. Surface Science 653, pages 187-196.
Crossref
Riguang Zhang, Zhixue Liu, Lixia Ling & Baojun Wang. (2015) The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study. Applied Surface Science 353, pages 150-157.
Crossref
Alexander V. Vorontsov. (2015) Cluster models of photocatalytic anatase TiO2 nanoparticles and their computational characterization. Catalysis Today 252, pages 168-176.
Crossref
A. V. Vorontsov & D. E. Tsydenov. (2014) Arrangement of acid sites on the surfaces of anatase titanium dioxide nanoparticles according to cluster models. Kinetics and Catalysis 55:4, pages 409-415.
Crossref
Huazhong Liu, K. M. Liew & Chunxu Pan. (2014) The role of F-dopants in adsorption of gases on anatase TiO 2 (001) surface: a first-principles study . RSC Adv. 4:68, pages 35928-35942.
Crossref
C. Rohmann, J. B. Metson & H. Idriss. (2014) A DFT study on carbon monoxide adsorption onto hydroxylated α-Al 2 O 3 (0001) surfaces . Phys. Chem. Chem. Phys. 16:27, pages 14287-14297.
Crossref
A. Arab, F. Gobal, N. Nahali & M. Nahali. (2013) Electronic and Structural Properties of Neutral, Anionic, and Cationic Rh x Cu4−x (x = 0–4) Small Clusters: A DFT Study. Journal of Cluster Science 24:1, pages 273-287.
Crossref
Huazhong Liu, K. M. Liew & Chunxu Pan. (2013) Influence of hydroxyl groups on the adsorption of HCHO on TiO2-B(100) surface by first-principles study. Physical Chemistry Chemical Physics 15:11, pages 3866.
Crossref
Lorenzo Mino, Giuseppe Spoto, Silvia Bordiga & Adriano Zecchina. (2012) Particles Morphology and Surface Properties As Investigated by HRTEM, FTIR, and Periodic DFT Calculations: From Pyrogenic TiO 2 (P25) to Nanoanatase . The Journal of Physical Chemistry C 116:32, pages 17008-17018.
Crossref
Waranyu Pipornpong, Raina Wanbayor & Vithaya Ruangpornvisuti. (2011) Adsorption CO2 on the perfect and oxygen vacancy defect surfaces of anatase TiO2 and its photocatalytic mechanism of conversion to CO. Applied Surface Science 257:24, pages 10322-10328.
Crossref
Wei Fang, Weijia Liu, Xiaojing Guo, Xiaohua Lu & Linghong Lu. (2011) Theoretical Investigation of CO Adsorption on Clean and Hydroxylated TiO 2 -B (100) Surfaces . The Journal of Physical Chemistry C 115:17, pages 8622-8629.
Crossref
Lorenzo Mino, Anna Maria Ferrari, Valentina Lacivita, Giuseppe Spoto, Silvia Bordiga & Adriano Zecchina. (2011) CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study. The Journal of Physical Chemistry C 115:15, pages 7694-7700.
Crossref
V. M. Bermudez. (2011) First-Principles Study of Adsorption of Dimethyl Methylphosphonate on the TiO 2 Anatase (001) Surface: Formation of a Stable Titanyl (Ti═O) Site . The Journal of Physical Chemistry C 115:14, pages 6741-6747.
Crossref
Raina Wanbayor, Peter Deák, Thomas Frauenheim & Vithaya Ruangpornvisuti. (2011) First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface. The Journal of Chemical Physics 134:10.
Crossref
Malik Waqar Arshad, Young-Woo You, Young Jin Kim, Iljeong Heo & SEOK KI KIM. (2022) Effect of the Support Material of Irru Catalysts on Co-Assisted Nox Reduction. 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.