First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene

• Authors: M. Wlazło , J. Majewski
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

31.15.E-; 61.48.Gh; 68.43.-h

Discipline

• 68.43.-h: Chemisorption/physisorption: adsorbates on surfaces
• 61.48.Gh: Structure of graphene
• 31.15.E-: Density-functional theory

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 1a
• Pages: A-142-A-144

Dates

published

2016-01

Contributors

author

M. Wlazło

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

author

J. Majewski

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

References

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Identifiers

DOI

10.12693/APhysPolA.129.A-142