TY - JOUR
T1 - Catalytic promotion and poisoning
T2 - All-electron local-density-functional theory of CO on Ni(001) surfaces coadsorbed with K or S
AU - Wimmer, E.
AU - Fu, C. L.
AU - Freeman, A. J.
PY - 1985
Y1 - 1985
N2 - The adsorption of CO on Ni(001) and its coadsorption with K or S as studied with our all-electron full-potential linearized-augmented-plane-wave method show that (i) K modifies the electrostatic potential in the surface layer, produces an increased occupation of the CO antibonding 2* states, and facilitates the dissociation of CO; (ii) in contrast, S interacts more covalently with the Ni surface and neighboring CO molecules thereby deactivating the surface and inhibiting CO dissociation.
AB - The adsorption of CO on Ni(001) and its coadsorption with K or S as studied with our all-electron full-potential linearized-augmented-plane-wave method show that (i) K modifies the electrostatic potential in the surface layer, produces an increased occupation of the CO antibonding 2* states, and facilitates the dissociation of CO; (ii) in contrast, S interacts more covalently with the Ni surface and neighboring CO molecules thereby deactivating the surface and inhibiting CO dissociation.
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U2 - 10.1103/PhysRevLett.55.2618
DO - 10.1103/PhysRevLett.55.2618
M3 - Article
C2 - 10032193
AN - SCOPUS:0344823546
SN - 0031-9007
VL - 55
SP - 2618
EP - 2621
JO - Physical Review Letters
JF - Physical Review Letters
IS - 23
ER -