The effect of strain on the adsorption of CO on Pd(100)

Authors
Citation
Mw. Wu et H. Metiu, The effect of strain on the adsorption of CO on Pd(100), J CHEM PHYS, 113(3), 2000, pp. 1177-1183
Citations number
41
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
3
Year of publication
2000
Pages
1177 - 1183
Database
ISI
SICI code
0021-9606(20000715)113:3<1177:TEOSOT>2.0.ZU;2-4
Abstract
We study how the binding energy, the vibrational frequencies and the adsorp tion isotherm of CO on Pd(100) are modified when the solid is subject to un iform strain. The parameters controlling the thermodynamics of adsorption ( the adsorption energy, the vibrational frequencies of the adsorbed molecule s and the interaction energy between the molecules) have been calculated by using density functional theory. These parameters are then used in a grand canonical Monte Carlo simulation that determines the CO coverage when the surface is in thermodynamic equilibrium with a CO gas, at a specified press ure and temperature. We find that this is substantially affected by the str ain. Our results, along with those obtained by others, suggest that the dev elopment of "elastochemistry," a study of the change in the chemical proper ties of a surface when subjected to strain will lead to interesting and mea surable results. It also suggests that differences in chemical activity bet ween clusters on a support and clusters in gas phase may be partly due to t he strain induced when a cluster is placed on the support. (C) 2000 America n Institute of Physics. [S0021-9606(00)00627-9].