The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations
Jacek Goniakowski,M. J. Gillan +1 more
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In this paper, the energy properties of dissociative H2O adsorption on the (110) surface of TiO2 and SnO2 were investigated and the results of thermal desorption experiments were reported.About:
This article is published in Surface Science.The article was published on 1996-04-20 and is currently open access. It has received 216 citations till now. The article focuses on the topics: Adsorption & Density functional theory.read more
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First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
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The surface science of titanium dioxide
TL;DR: Titanium dioxide is the most investigated single-crystalline system in the surface science of metal oxides, and the literature on rutile (1.1) and anatase surfaces is reviewed in this paper.
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TiO2 photocatalysis and related surface phenomena
TL;DR: The field of photocatalysis can be traced back more than 80 years to early observations of the chalking of titania-based paints and to studies of the darkening of metal oxides in contact with organic compounds in sunlight as discussed by the authors.
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The surface and materials science of tin oxide
Matthias Batzill,Ulrike Diebold +1 more
TL;DR: A review of surface science studies of single crystal surfaces, but selected studies on powder and polycrystalline films are also incorporated in order to provide connecting points between surface sciences studies with the broader field of materials science of tin oxide as discussed by the authors.
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The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited
TL;DR: A review of the fundamental interactions of water with solid surfaces can be found in this paper, where the authors assimilated the results of the TM review with those covered by the authors to provide a current picture of water interactions on solid surfaces, such as how water adsorbs, what are the chemical and electrostatic forces that constitute the adsorbed layer, how is water thermally or non-thermally activated and how do coadsorbates influence these properties of water.
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
TL;DR: Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.
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Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.