TY - JOUR
T1 - Ab initio calculation of coverage-dependent adsorption properties of H on Pd(001)
AU - Tománek, David
AU - Louie, Steven G.
AU - Chan, Che Ting
PY - 1986
Y1 - 1986
N2 - The preferential adsorption sites, bond lengths, and vibration frequencies for H on the Pd (001) surface are determined by use of the ab initio pseudopotential local-orbital method. From the calculated total energies we derive a coverage-dependent absorption energy in very good agreement with experiment. We establish that at low coverages (1), H occupies fourfold hollow sites. At higher coverages (1<2), islands of bridge-bonded H (local coverage =2) are predicted to coexist with regions of H in hollow sites.
AB - The preferential adsorption sites, bond lengths, and vibration frequencies for H on the Pd (001) surface are determined by use of the ab initio pseudopotential local-orbital method. From the calculated total energies we derive a coverage-dependent absorption energy in very good agreement with experiment. We establish that at low coverages (1), H occupies fourfold hollow sites. At higher coverages (1<2), islands of bridge-bonded H (local coverage =2) are predicted to coexist with regions of H in hollow sites.
UR - https://www.webofscience.com/wos/woscc/full-record/WOS:A1986E790200032
UR - https://openalex.org/W2043973029
UR - https://www.scopus.com/pages/publications/4243813393
U2 - 10.1103/PhysRevLett.57.2594
DO - 10.1103/PhysRevLett.57.2594
M3 - Journal Article
SN - 0031-9007
VL - 57
SP - 2594
EP - 2597
JO - Physical Review Letters
JF - Physical Review Letters
IS - 20
ER -