TY - JOUR

T1 - CO Chemisorption at Metal Surfaces and Overlayers

A1 - Hammer,Bjørk

A1 - Morikawa,Y.

A1 - Nørskov,Jens Kehlet

AU - Hammer,Bjørk

AU - Morikawa,Y.

AU - Nørskov,Jens Kehlet

PB - American Physical Society

PY - 1996

Y1 - 1996

N2 - A database of ab initio calculations of the chemisorption energy of CO over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111), Cu3Pt(111), and some metallic overlayer structures is presented. The trends can be reproduced with a simple model describing the interaction between the metal d states and the CO 2 pi* and 5 sigma states, renormalized by the metal sp continuum. Our model rationalizes the results by Rodriguez and Goodman [Science 257, 897 (1992)] showing a strong correlation between the CO chemisorption energy and the surface core level shift.

AB - A database of ab initio calculations of the chemisorption energy of CO over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111), Cu3Pt(111), and some metallic overlayer structures is presented. The trends can be reproduced with a simple model describing the interaction between the metal d states and the CO 2 pi* and 5 sigma states, renormalized by the metal sp continuum. Our model rationalizes the results by Rodriguez and Goodman [Science 257, 897 (1992)] showing a strong correlation between the CO chemisorption energy and the surface core level shift.

KW - CU

KW - DESORPTION

KW - XE

KW - MOLECULES

KW - ADSORPTION

KW - PSEUDOPOTENTIALS

UR - http://link.aps.org/doi/10.1103/PhysRevLett.76.2141

U2 - 10.1103/PhysRevLett.76.2141

DO - 10.1103/PhysRevLett.76.2141

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 12

VL - 76

SP - 2141

EP - 2144

ER -