Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory

The Journal of Physical Chemistry. B
Andrei V BanduraJorge Sofo

Abstract

Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO 2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO 2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.

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Citations

Apr 24, 2013·Journal of the American Chemical Society·Hsiu-Wen WangRick L Paul
Mar 23, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Michael MacheskyAndrei Bandura
Feb 2, 2011·The Journal of Chemical Physics·Nitin KumarJorge O Sofo
Nov 22, 2011·Journal of Computational Chemistry·Jean-Marie DucéréBruno Chaudret
Apr 10, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Gianluca SantarossaAlfons Baiker
Dec 14, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Konstanze R HahnAlfons Baiker
Aug 14, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Jörgen RosenqvistDavid J Wesolowski
May 28, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Tatsuhiko OhtoYuki Nagata
Jul 1, 2020·Physical Chemistry Chemical Physics : PCCP·Yuting LiuFeng Long Gu
Mar 9, 2010·Journal of Chemical Theory and Computation·Jun Cheng, Michiel Sprik

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