Title: A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface

Authors (4): A. Chutia, A. Thetford, M. Stamatakis, C. R. A. .Catlow

Themes: Design (2020)

DOI: 10.1039/c9cp05476f

Citations: 25

Pub type: article-journal

Publisher: Royal Society of Chemistry (RSC)

Issue: 6

License: {"URL"=>"http://rsc.li/journals-terms-of-use", "start"=>{"date-parts"=>[[2021, 1, 8]], "date-time"=>"2021-01-08T00:00:00Z", "timestamp"=>1610064000000}, "delay-in-days"=>373, "content-version"=>"am"}

Publication date(s): 2020/02/12 (print) 2020 (online)

Pages: 3620-3632

Volume: 22 Issue: 6

Journal: Physical Chemistry Chemical Physics

Link: {"URL"=>"http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP05476F", "content-type"=>"unspecified", "content-version"=>"vor", "intended-application"=>"similarity-checking"}

URL: http://dx.doi.org/10.1039/c9cp05476f

We present a combined density functional theory (DFT) and Kinetic Monte Carlo (KMC) study of the water gas shift (WGS) reaction on the Pd(100) surface.

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c9cp05476f1.pdf Supl. data for A DFT and KMC based study on the mechanism of the water g... 2020
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