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Role of the surface heterogeneity in adsorption of hydrogen ions on metal oxides: Theory and simulations
Author(s) -
Zarzycki Piotr,
Szabelski Paweł,
Charmas Robert
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20249
Subject(s) - adsorption , ion , monte carlo method , gaussian , chemistry , distribution function , oxide , hydrogen , polarization (electrochemistry) , thermodynamics , crystal (programming language) , metal , exponential function , chemical physics , materials science , computational chemistry , physics , mathematics , statistics , organic chemistry , computer science , programming language , mathematical analysis
In this article we study the effect of energetic heterogeneity of a crystalline surface on the adsorption of hydrogen ions (protons) from the liquid phase. In particular, we examine the influence of the shape of the adsorption energy distribution on the equilibrium isotherms of hydrogen ions. To that purpose, a few popular distribution functions, including rectangular, exponential, and asymmetric Gaussian are considered. Additionally, multimodal distribution functions, which may correspond to the adsorption on different crystal planes of the oxide, are also used. Lateral interactions between adsorbed charges are modeled using the potential function proposed by Borkovec et al., which accounts also for polarization of the liquid medium. The results presented here are obtained using both Monte Carlo (MC) simulations and theoretical calculations involving Mean Field Approximation (MFA). They indicate that increased energetic heterogeneity of the adsorbing surface may, in general, considerably change the behavior of the adsorption isotherms, regardless of the assumed distribution function. It is also shown that the predictions of the proposed theory are consistent with the data obtained from the MC simulations. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1079–1088, 2005