First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene |
| M. Wlazło and J.A. Majewski
Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warsaw, Poland |
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| 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. |
DOI: 10.12693/APhysPolA.129.A-142 PACS numbers: 31.15.E-, 61.48.Gh, 68.43.-h |