TY - JOUR
T1 - The effects of steps, coupling to substrate vibrations, and surface coverage on surface diffusion rates and kinetic isotope effects
T2 - Hydrogen diffusion on Ni
AU - Truong, Thanh N.
AU - Truhlar, Donald G.
PY - 1990/1/1
Y1 - 1990/1/1
N2 - We have applied canonical variational transition state theory with semiclassical transmission coefficients to investigate the dynamical effects of metal motions, surface defects (namely, steps), and surface coverage on the diffusion of H on the Ni(100) surface. We have used the embedded diatomics-in-molecules (EDIM) method to represent the hydrogen-hydrogen, hydrogen-metal, and metal-metal interactions. The roles of metal motions, surface defects, and coverage in the overall diffusion rates and kinetic isotope effects are discussed in detail, and comparisons with experimental data are made.
AB - We have applied canonical variational transition state theory with semiclassical transmission coefficients to investigate the dynamical effects of metal motions, surface defects (namely, steps), and surface coverage on the diffusion of H on the Ni(100) surface. We have used the embedded diatomics-in-molecules (EDIM) method to represent the hydrogen-hydrogen, hydrogen-metal, and metal-metal interactions. The roles of metal motions, surface defects, and coverage in the overall diffusion rates and kinetic isotope effects are discussed in detail, and comparisons with experimental data are made.
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U2 - 10.1063/1.459038
DO - 10.1063/1.459038
M3 - Article
AN - SCOPUS:0043255609
SN - 0021-9606
VL - 93
SP - 2125
EP - 2138
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 3
ER -