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

Andrei V. Bandura, James D. Kubicki, Jorge O. Sofo

Результат исследований: Научные публикации в периодических изданияхстатья

71 Цитирования (Scopus)

Аннотация

Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO2 (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 SnO2 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.

Язык оригиналаанглийский
Страницы (с-по)11616-11624
Число страниц9
ЖурналJournal of Physical Chemistry B
Том112
Номер выпуска37
DOI
СостояниеОпубликовано - 18 сен 2008

Предметные области Scopus

  • Физическая и теоретическая химия
  • Химия материалов
  • Поверхности, слои и пленки

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