Entropy study of adsorption of H and O atoms on Ag(001) and Cu(001) surfaces, by means of DFT, Monte Carlo simulations and Cluster Approximation

Elizabeth del V. Gómez, Fabricio O. Sanchez-Varretti, Lucía B. Avalle, Antonio J. Ramirez-Pastor and M. Cecilia Gimenez

Physica A: Statistical Mechanics and its Applications, 2025, vol. 674, issue C

Abstract: DFT calculations are employed to calculate adsorption energies of hydrogen and oxygen atoms on Cu(001) and Ag(001) surfaces, in the presence of adsorbed neighboring atoms. These energies are used to carry out Monte Carlo (MC) simulations in the grand canonical ensemble. The thermodynamic process is monitored by following the dependence of the lattice coverage θ on the chemical potential μ (adsorption isotherm). Then, we perform the integration of μ(θ) over θ to calculate the configurational entropy per site of the adsorbed phase s as a function of the coverage. Based on the minima of the entropy function s, the most stable surface configurations are obtained and discussed in the framework of the lattice-gas theory. MC data are compared with theoretical results derived from Cluster Approximation (CA). CA is based on exact calculation of states on finite cells. From there, the thermodynamic properties can be obtained. A reasonable agreement is found for adsorption isotherms and entropy curves with both techniques (MC and CA). The comparison study supports the validity of the CA scheme to predict the behavior of a wide variety of adsorption systems.

Keywords: DFT; Monte Carlo simulations; Cluster approximation; Entropy; Adsorption; Surfaces (search for similar items in EconPapers)
Date: 2025
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:674:y:2025:i:c:s0378437125003450

DOI: 10.1016/j.physa.2025.130693

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