Science and Technology Production
Article
Authorship
Gómez, Elizabeth del V.
;
Sanchez-Varretti, Fabricio O.
;
Avalle, Lucía B.
;
Ramirez-Pastor, Antonio J.
;
GIMENEZ, MARIA CECILIA
Date
2025
Publishing House and Editing Place
ELSEVIER SCIENCE BV
Magazine
PHYSICA A - STATISTICAL AND THEORETICAL PHYSICS,
vol. 674
ELSEVIER SCIENCE BV
Summary
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DFT calculations are employed to calculate adsorption energies of hydrogen and oxygen atomson Cu(001) and Ag(001) surfaces, in the presence of adsorbed neighboring atoms. Theseenergies 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 coverage𝜃 on the chemical potential 𝜇 (adsorption isotherm). Then, we perform the integration of𝜇(𝜃) over 𝜃 t...
DFT calculations are employed to calculate adsorption energies of hydrogen and oxygen atomson Cu(001) and Ag(001) surfaces, in the presence of adsorbed neighboring atoms. Theseenergies 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 coverage𝜃 on the chemical potential 𝜇 (adsorption isotherm). Then, we perform the integration of𝜇(𝜃) over 𝜃 to calculate the configurational entropy per site of the adsorbed phase 𝑠 as afunction of the coverage. Based on the minima of the entropy function 𝑠, the most stable surfaceconfigurations are obtained and discussed in the framework of the lattice-gas theory. MC dataare compared with theoretical results derived from Cluster Approximation (CA). CA is basedon exact calculation of states on finite cells. From there, the thermodynamic properties can beobtained. A reasonable agreement is found for adsorption isotherms and entropy curves withboth techniques (MC and CA). The comparison study supports the validity of the CA scheme topredict the behavior of a wide variety of adsorption systems.
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Key Words
CLUSTER APPROXIMATIONDFTMONTE CARLO SIMULATIONSADSORPTIONSURFACESENTROPY