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