Ab Initio Study of CH₄, CH₃, and CO₂ Affinity to the (001) MgO Surface

• Authors: A. Siklitskaya , J. Majewski
• Languages of publication: EN

Abstracts

EN

The dynamics of the methane, methyl, and carbon dioxide adsorption to the (001) surface of cubic magnesium oxide (periclase) has been studied within the ab initio molecular dynamics in the temperature range between 0 and 1000 K. For methane, neither chemisorption nor physisorption has been observed in the considered temperature range, whereas methyl group and carbon dioxide build chemical bond to the MgO surface at temperatures 350 K and 450 K, with adhesive energies of 0.218 and 0.935 eV, respectively.

Keywords

EN

68.35.Np; 68.43.Bc; 31.15.Qg

Discipline

• 68.43.Bc: Ab initiocalculations of adsorbate structure and reactions(for electronic structure of adsorbates, see 73.20.Hb; for adsorbate reactions, see also 82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces)
• 68.35.Np: Adhesion(for polymer adhesion, see 82.35.Gh: for cell adhesion, see 87.17.Rt in biological physics)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 1a
• Pages: A-145-A-147

Dates

published

2016-01

Contributors

author

A. Siklitskaya

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland

author

J. Majewski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland

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Identifiers

DOI

10.12693/APhysPolA.129.A-145