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Title: Density functional theory study of thermodynamic and kinetic isotope effects of H 2 /D 2 dissociative adsorption on transition metals

Thermodynamic/kinetic isotope effects for H 2 /D 2 dissociative adsorption calculated on metal surfaces offer a means to identify active sites.
Authors:
 [1] ; ORCiD logo [1] ;  [1] ; ORCiD logo [1]
  1. Department of Chemical and Biological Engineering, University of Wisconsin – Madison, Madison, USA
Publication Date:
Grant/Contract Number:
FG02-05ER15731
Type:
Publisher's Accepted Manuscript
Journal Name:
Catalysis Science & Technology
Additional Journal Information:
Journal Name: Catalysis Science & Technology Journal Volume: 8 Journal Issue: 13; Journal ID: ISSN 2044-4753
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1454279

Bai, Yunhai, Chen, Benjamin W. J., Peng, Guowen, and Mavrikakis, Manos. Density functional theory study of thermodynamic and kinetic isotope effects of H 2 /D 2 dissociative adsorption on transition metals. United Kingdom: N. p., Web. doi:10.1039/C8CY00878G.
Bai, Yunhai, Chen, Benjamin W. J., Peng, Guowen, & Mavrikakis, Manos. Density functional theory study of thermodynamic and kinetic isotope effects of H 2 /D 2 dissociative adsorption on transition metals. United Kingdom. doi:10.1039/C8CY00878G.
Bai, Yunhai, Chen, Benjamin W. J., Peng, Guowen, and Mavrikakis, Manos. 2018. "Density functional theory study of thermodynamic and kinetic isotope effects of H 2 /D 2 dissociative adsorption on transition metals". United Kingdom. doi:10.1039/C8CY00878G.
@article{osti_1454279,
title = {Density functional theory study of thermodynamic and kinetic isotope effects of H 2 /D 2 dissociative adsorption on transition metals},
author = {Bai, Yunhai and Chen, Benjamin W. J. and Peng, Guowen and Mavrikakis, Manos},
abstractNote = {Thermodynamic/kinetic isotope effects for H 2 /D 2 dissociative adsorption calculated on metal surfaces offer a means to identify active sites.},
doi = {10.1039/C8CY00878G},
journal = {Catalysis Science & Technology},
number = 13,
volume = 8,
place = {United Kingdom},
year = {2018},
month = {1}
}

Works referenced in this record:

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992