Hamideh Khodabandeh, Ali Nakhaei Pour, Ali Mohammadi
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DFT Study of adsorption and diffusion of CO 2 on bimetallic surfaces
ABSTRACTIn this work, adsorption and diffusion of CO2 on the Cu (111) surface, and Cu (111) surface modified by tungsten (W) and platinum (Pt) were studied and their electronic properties were examined using Density-functional theory (DFT) simulations. To specify the most favourable adsorption sites, the adsorption energies and distances of CO2 on various surface sites including on top, hexagonal close-packed (HCP), and bridge were calculated. The crystal orbital overlap population analysis was employed to investigate the properties and characteristics of chemical bonding. The computed Bader atomic charges of CO2 molecules on different catalyst surfaces indicated that the Cu-W alloy surface had a higher net charge transfer than other surfaces. This result suggests that the adsorption of CO2 on the Cu-W alloy surface is more powerful than on other surfaces. The outcomes indicated that the CO2 adsorption on the surfaces follows the order of Cu-W alloy > Cu-Pt alloy > Cu. Also, the diffusion on the alloy surfaces was faster than on the Cu surface, which confirms the adsorption energy.KEYWORDS: Adsorptionbimetallic surfacescopperplatinumtungsten AcknowledgmentThe authors of this work appreciate the financial support of the Ferdowsi University of Mashhad Research Council, Mashhad, Iran (Grant No. 3/58558).Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by Ferdowsi University of Mashhad: [grant number 3/58558].
期刊介绍:
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.