- Tytuł:
- Ab Initio Study of CH₄, CH₃, and CO₂ Affinity to the (001) MgO Surface
- Autorzy:
-
Siklitskaya, A.
Majewski, J. - Powiązania:
- https://bibliotekanauki.pl/articles/1398543.pdf
- Data publikacji:
- 2016-01
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
68.35.Np
68.43.Bc
31.15.Qg - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2016, 129, 1a; A-145-A-147
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł