Density functional theory study of O-H and C-H bond scission of methanol catalyzed by a chemisorbed oxygen layer on Cu(111)

Surface Science

Volumn 646, Issue , 2016, Pages 288-297

  Li, Jonathan ^a   Zhou, Guangwen ^b  

^a STATE UNIVERSITY OF NEW YORK   (United States)

^b State University of New York at Binghamton   (United States)

Author keywords

Bond scission; Chemisorbed oxygen; Cu(111); Cu2O; Density functional theory; Methanol oxidation

Indexed keywords

CHEMISORPTION; DISSOCIATION; ELECTRONIC STRUCTURE; ENERGY BARRIERS; FORMALDEHYDE; METHANOL; OXIDATION; OXYGEN; REACTION INTERMEDIATES;

BOND SCISSIONS; CHEMISORBED OXYGEN; CU(1 1 1); DENSITY FUNCTIONAL THEORY STUDIES; GENERALIZED GRADIENT APPROXIMATIONS; METHANOL DECOMPOSITION; METHANOL OXIDATION; PARTIAL OXIDATION OF METHANOL;

DENSITY FUNCTIONAL THEORY;

EID: 84949641704     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2015.11.012     Document Type: Article

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