Ab Initio Study of CH4, CH3, and CO2 Affinity to the (001) MgO Surface
A. Siklitskaya and J.A. Majewski
Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland
Full Text PDF
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.

DOI: 10.12693/APhysPolA.129.A-145
PACS numbers: 68.35.Np, 68.43.Bc, 31.15.Qg