Activation mechanisms of H2, O2, H2O, CO2, CO, CH4 and C2Hx on metallic Mo2C(001) as well as Mo/C terminated Mo2C(101) from density functional theory computations

Applied Catalysis A: General

Volumn 524, Issue , 2016, Pages 223-236

  Shi, Yun ^a,b,c   Yang, Yong ^a,b   Li, Yong Wang ^a,b   Jiao, Haijun ^a,d  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b SYNFUELS CHINA CO   (China)

^c UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^d LEIBNIZ INSTITUT FÜR KATALYSE E V AN DER UNIVERSITÄT ROSTOCK   (Germany)

Author keywords

C2Hx; CH4; CO; CO2; H2O; Mo2C; PBE D3

Indexed keywords

ADSORPTION; COBALT; DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDROGENATION;

ACTIVATION MECHANISMS; CH4; DISPERSION CORRECTION; DISSOCIATIVE ADSORPTION; HIGH OXYGEN COVERAGE; HYDROGENATION OF CO; PBE-D3; PERIODIC DENSITY FUNCTIONAL THEORY;

CARBON DIOXIDE;

EID: 84978271187     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apcata.2016.07.003     Document Type: Article

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