Producción CyT
Artículo
Autoría
Gómez, Elizabeth del V.
;
Sanchez-Varretti, Fabricio O.
;
Avalle, Lucía B.
;
Ramirez-Pastor, Antonio J.
;
GIMENEZ, MARIA CECILIA
Fecha
2025
Editorial y Lugar de Edición
ELSEVIER SCIENCE BV
Revista
PHYSICA A - STATISTICAL AND THEORETICAL PHYSICS,
vol. 674
ELSEVIER SCIENCE BV
Resumen
Información suministrada por el agente en
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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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Palabras Clave
CLUSTER APPROXIMATIONDFTMONTE CARLO SIMULATIONSADSORPTIONSURFACESENTROPY