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

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&#.

Research Areas:

Synthetic fuels and chemicals, System scaling relations, Theoretical method development, Heterogeneous catalysis, Adsorption models, Descriptors

Funding sources:

SUNCAT