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Updated: Jul 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Coverage-dependent sticking probability and desorption kinetics of water molecules on Rh(111)
Atsushi Beniya1, Kozo Mukai, Yoshiyuki Yamashita
1The Institute for Solid State Physics, The University of Tokyo, 5-1-5, Kashiwanoha, Kashiwa, Chiba 277-8581, Japan.
Abstract:
The adsorption and desorption kinetics of water molecules on Rh(111) were investigated using temperature programed desorption (TPD). Water molecules on Rh(111) show coverage-dependent sticking probability; the initial sticking probability is estimated to be 0.46. In the desorption process, a dilute gaslike phase and two-dimensional islands of water coexist on the surface. Based on the model proposed by Kreuzer and Payne [Surf. Sci.200, L433 (1988)], the apparent fractional-order TPD spectra can be interpreted as first-order desorption from the coexistence of two phases on which the sticking probabilities are different. Based on this, the previous estimation of pre-exponential factors assuming half-order desorption [A. Beniya et al., J. Chem. Phys.125, 054717 (2006)] should be revised.
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