DFT study of the water gas shift reaction on Ni(111), Ni(100) and Ni(110) surfaces

Surface Science

Volumn 644, Issue , 2016, Pages 53-63

  Mohsenzadeh, Abas ^a   Richards, Tobias ^a   Bolton, Kim ^a  

^a UNIVERSITY OF BORÅS   (Sweden)

Author keywords

DFT; Ni(100); Ni(110); Ni(111); Nickel; Water gas shift reaction

Indexed keywords

CARBON DIOXIDE; CHEMICAL ACTIVATION; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; NICKEL; REACTION INTERMEDIATES; SURFACE REACTIONS;

ACTIVATION BARRIERS; DFT; DISSOCIATION REACTIONS; NI(100); NI(111); RATE DETERMINING STEP; RATE-LIMITING STEPS; WATER GAS SHIFT (WGS) REACTION;

WATER GAS SHIFT;

EID: 84943566189     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2015.09.014     Document Type: Article

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