A DFT-D study of hydrogen adsorption on functionalized graphene-Reference-Cited by-同舟云学术

A DFT-D study of hydrogen adsorption on functionalized graphene

Published:2015 Issue:19 Volume:5 Page:14400-14406
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Seydou Mahamadou¹²³⁴⁵,Lassoued Karima¹²³⁴⁵,Tielens Frederik⁶⁷⁸⁹¹⁰,Maurel François¹²³⁴⁵,Raouafi Faycal¹¹¹²,Diawara Boubakar¹³¹⁴¹⁵¹⁶¹⁷

Affiliation:

1. Université Paris Diderot

2. Sorbonne Paris Cité

3. ITODYS

4. UMR 7086 CNRS

5. 75205 Paris cedex 13

6. Sorbonne Université

7. UPMC

8. Univ Paris 06

9. UMR 7574

10. Laboratoire Chimie de la Matière Condensée

11. Laboratoire de physico-chimie des microstructures et microsystèmes

12. Tunisie

13. École Nationale Supérieure de Chimie de Paris

14. CNRS-ENSCP

15. IRCP

16. 75005 Paris

17. France

Abstract

In this paper, we use density functional theory with dispersion correction functional (DFT-D) as implemented in the Vienna ab initio simulation package in order to investigate hydrogen adsorption on graphane (GH) and fluorographene (GF).

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/RA/C4RA15665J

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