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

Wlazło, M.; Majewski, J.

doi:10.12693/APhysPolA.129.A-142

Journal

Acta Physica Polonica A

2016 | 129 | 1a | A-142-A-144

Article title

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

Authors

M. Wlazło , J. Majewski

Content

Full texts:

http://przyrbwn.icm.edu.pl/APP/PDF/129/a129z1ap36.pdf [remote]

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Languages of publication

Abstracts

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

31.15.E- 61.48.Gh 68.43.-h

Discipline

Publisher

Journal

Acta Physica Polonica A

Year

2016

Volume

129

Issue

Pages

A-142-A-144

Physical description

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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Document Type

Publication order reference

Identifiers

DOI

10.12693/APhysPolA.129.A-142

YADDA identifier

bwmeta1.element.bwnjournal-article-appv129n1a36kz