PMID: 11900523Mar 20, 2002Paper

Quantum theory of dissociative chemisorption on metal surfaces

Accounts of Chemical Research
Geert-Jan KroesDrew A McCormack

Abstract

Recent theoretical progress in gas-surface reaction dynamics, a field relevant to heterogeneous catalysis, is described. One of the most fundamental reactions, the dissociative chemisorption of H2 on metal surfaces, can now be treated accurately using quantum mechanics. Density functional theory is used to compute the molecule-surface interaction, and the motion of the hydrogen atoms is simulated using quantum dynamics, modeling all six molecular degrees of freedom. Theory is in good quantitative agreement with molecular beam experiments, offering useful interpretations, and allowing reliable predictions. The success of the approach calls for extensions to larger systems, such as dissociative chemisorption of polyatomic molecules.

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Citations

Jun 12, 2012·Proceedings of the National Academy of Sciences of the United States of America·Bin JiangHua Guo
Aug 9, 2008·Science·Geert-Jan Kroes
Mar 3, 2005·The Journal of Chemical Physics·Jonathan K VincentEvert-Jan Baerends
Jul 23, 2004·The Journal of Chemical Physics·Radu IftimieMark E Tuckerman
Jul 23, 2004·The Journal of Chemical Physics·Arezoo Dianat, Axel Gross
Aug 12, 2004·The Journal of Chemical Physics·Rob van Harrevelt, Uwe Manthe
Jul 13, 2005·The Journal of Chemical Physics·Rob van HarreveltUwe Manthe
Dec 17, 2008·The Journal of Chemical Physics·M AlducinR Díez Muiño
Jan 17, 2013·The Journal of Chemical Physics·E Quintas-SánchezJ Rubayo-Soneira
Aug 27, 2005·The Journal of Chemical Physics·Leah C Shackman, Greg O Sitz
Sep 27, 2006·The Journal of Chemical Physics·C DíazJ K Norskov
Jun 25, 2005·The Journal of Chemical Physics·N PineauA Salin
Jun 25, 2005·The Journal of Chemical Physics·Sven NaveGeert-Jan Kroes
Jan 6, 2006·The Journal of Chemical Physics·Rob van Harrevelt, Uwe Manthe
Apr 22, 2010·The Journal of Chemical Physics·I M N GrootG J Kroes
Jan 1, 2008·The Journal of Chemical Physics·I M N GrootL B F Juurlink
Feb 23, 2010·The Journal of Chemical Physics·Roberto MarquardtPeter Saalfrank
May 13, 2006·The Journal of Chemical Physics·A GrossD A Papaconstantopoulos
May 3, 2015·The Review of Scientific Instruments·Daniel P EngelhartTim Schäfer
Jan 13, 2015·Annual Review of Physical Chemistry·Kai GolibrzuchAlec M Wodtke
Oct 22, 2016·Journal of the American Chemical Society·Hiroaki KurouchiDaniel A Singleton
May 7, 2016·Chemical Society Reviews·Alec M Wodtke
Jul 12, 2018·Physical Chemistry Chemical Physics : PCCP·Alejandro Peña-TorresCédric Crespos
Jan 26, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Axel Gross
Dec 17, 2005·Physical Chemistry Chemical Physics : PCCP·Fabio Ganazzoli, Giuseppina Raffaini
Mar 28, 2006·Nanotechnology·Ch LoppacherM Schreiber
Feb 13, 2007·Nature Materials·Simone PisanaFrancesco Mauri
Mar 25, 2011·Physical Chemistry Chemical Physics : PCCP·M Rutigliano, M Cacciatore
Sep 16, 2005·The Journal of Chemical Physics·Drew A McCormackEvert Jan Baerends
Nov 1, 2013·Physical Chemistry Chemical Physics : PCCP·S Miranda-RojasFernando Mendizábal
Aug 4, 2015·Chemical Society Reviews·Geert-Jan Kroes, Cristina Díaz
May 17, 2019·The Journal of Chemical Physics·Bin Jiang, Hua Guo
Oct 6, 2012·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes

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