Year of publication
2012
Journal
Journal of Catalysis
Volume
290
Starting page
108
Ending page
117
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
Funding sources
SUNCAT People