Standard

DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model. / Kevorkyants, R.; Sboev, M.N.; Chizhov, Yu.V.

In: Chemical Physics Letters, Vol. 639, 2015, p. 225-229.

Research output: Contribution to journal › Article

Harvard

Kevorkyants, R, Sboev, MN & Chizhov, YV 2015, 'DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model', Chemical Physics Letters, vol. 639, pp. 225-229. https://doi.org/10.1016/j.cplett.2015.09.034

APA

Kevorkyants, R., Sboev, M. N., & Chizhov, Y. V. (2015). DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model. Chemical Physics Letters, 639, 225-229. https://doi.org/10.1016/j.cplett.2015.09.034

Vancouver

Kevorkyants R, Sboev MN, Chizhov YV. DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model. Chemical Physics Letters. 2015;639:225-229. https://doi.org/10.1016/j.cplett.2015.09.034

Author

Kevorkyants, R. ; Sboev, M.N. ; Chizhov, Yu.V. / DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model. In: Chemical Physics Letters. 2015 ; Vol. 639. pp. 225-229.

BibTeX

@article{f8fc5271c0b94273bb9941a8ee58d735,
title = "DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model",
abstract = "{\textcopyright} 2015 Elsevier B.V. All rights reserved.Interaction of H2 with photoexcited TiO2 surface is modeled using density functional theory. Amorphous Ti8O16 molecular cluster in triplet electronic state represents defect surface of the dioxide under illumination. The calculations reveal repulsion, physisorption, and dissociative photoadsorption interaction scenarios. The computed standard enthalpies of physisorption range from -0.02 to -0.11 eV. Dissociative photoadsorption proceeds on holes via an energy barrier (",
author = "R. Kevorkyants and M.N. Sboev and Yu.V. Chizhov",
year = "2015",
doi = "10.1016/j.cplett.2015.09.034",
language = "English",
volume = "639",
pages = "225--229",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model

AU - Kevorkyants, R.

AU - Sboev, M.N.

AU - Chizhov, Yu.V.

PY - 2015

Y1 - 2015

N2 - © 2015 Elsevier B.V. All rights reserved.Interaction of H2 with photoexcited TiO2 surface is modeled using density functional theory. Amorphous Ti8O16 molecular cluster in triplet electronic state represents defect surface of the dioxide under illumination. The calculations reveal repulsion, physisorption, and dissociative photoadsorption interaction scenarios. The computed standard enthalpies of physisorption range from -0.02 to -0.11 eV. Dissociative photoadsorption proceeds on holes via an energy barrier (

AB - © 2015 Elsevier B.V. All rights reserved.Interaction of H2 with photoexcited TiO2 surface is modeled using density functional theory. Amorphous Ti8O16 molecular cluster in triplet electronic state represents defect surface of the dioxide under illumination. The calculations reveal repulsion, physisorption, and dissociative photoadsorption interaction scenarios. The computed standard enthalpies of physisorption range from -0.02 to -0.11 eV. Dissociative photoadsorption proceeds on holes via an energy barrier (

U2 - 10.1016/j.cplett.2015.09.034

DO - 10.1016/j.cplett.2015.09.034

M3 - Article

VL - 639

SP - 225

EP - 229

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 4015032