- Tytuł:
- First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene
- Autorzy:
-
Wlazło, M.
Majewski, J. - Powiązania:
- https://bibliotekanauki.pl/articles/1398540.pdf
- Data publikacji:
- 2016-01
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
31.15.E-
61.48.Gh
68.43.-h - Opis:
- We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH₃ is found to be stably physisorbed or chemisorbed at 300 K.
- Źródło:
-
Acta Physica Polonica A; 2016, 129, 1a; A-142-A-144
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł