most citedFrom electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

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physics.comp-ph2009★ 114 cited

From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto +1

Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption a…