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

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