TY - JOUR
T1 - Orbital symmetry, reactivity, and transition metal surface chemistry
AU - Cohen, M. H.
AU - Ganduglia-Pirovano, M. V.
AU - Kudrnovský, J.
PY - 1994
Y1 - 1994
N2 - The local density of states (DOS), argued here to measure local chemical reactivity, becomes a powerful interpretive tool for surface chemistry when decomposed into components of different orbital symmetry. We compute the symmetry- and layer-resolved DOS for Pd(001) and Rh(001) and use the results to generalize the Harris-Andersson theory of chemisorption, to interpret Feibelman's findings on the interaction of H2 with the Rh(001) surface, and to interpret the preference of atomic H for the fourfold hollow sites of fcc (001) transition metal surfaces.
AB - The local density of states (DOS), argued here to measure local chemical reactivity, becomes a powerful interpretive tool for surface chemistry when decomposed into components of different orbital symmetry. We compute the symmetry- and layer-resolved DOS for Pd(001) and Rh(001) and use the results to generalize the Harris-Andersson theory of chemisorption, to interpret Feibelman's findings on the interaction of H2 with the Rh(001) surface, and to interpret the preference of atomic H for the fourfold hollow sites of fcc (001) transition metal surfaces.
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U2 - 10.1103/PhysRevLett.72.3222
DO - 10.1103/PhysRevLett.72.3222
M3 - Article
C2 - 10056138
AN - SCOPUS:0000311281
SN - 0031-9007
VL - 72
SP - 3222
EP - 3225
JO - Physical review letters
JF - Physical review letters
IS - 20
ER -