Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation

Authors

Andrew J. Medford,

Aleksandra Vojvodic,

Felix Studt,

Frank Abild-Pedersen,

Jens K. Nørskov

Year of publication

2012

Journal

Journal of Catalysis

Volume

290

Starting page

108

Ending page

117

DOI

10.1016/j.jcat.2012.03.007

Density functional theory (DFT) and ab initio thermodynamics are applied in order to investigate the most stable surface and subsurface terminations of Mo2C(0&#.

Keywords

Molybdenum carbide; Synthesis gas conversion; Density functional theory; Bronsted-Evans-Polanyi relationships; Adsorption energy scaling; Surface composition; Surface termination

Research Areas

Synthetic fuels and chemicals,

System scaling relations,

Theoretical method development,

Heterogeneous catalysis,

Adsorption models,

Funding sources

SUNCAT People

Andrew J. Medford,

Aleksandra Vojvodic,

Frank Abild-Pedersen,

Jens K. Nørskov