Issue 50, 2017, Issue in Progress
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RSC Advances

Adsorption of H2S on graphane decorated with Fe, Co and Cu: a DFT study

Qingxiao Zhou, ORCID logo *ac   Xiangying Su,a   Weiwei Ju,a   Yongliang Yong,a   Xiaohong Li,a   Zhibing Fub  and  Chaoyang Wangb  

* Corresponding authors

a College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, People's Republic of China
E-mail: zqxhaust@163.com
Tel: +86 18780539390

b Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, People's Republic of China

c College of Physical Science and Technology, Sichuan University, Chengdu 610065, People's Republic of China

Abstract

Herein, density functional theory (DFT) calculations were performed to investigate the adsorption of a H2S molecule on the surface of hydrogenated graphene (graphane). In our results, we found that the appearance of an H-vacancy significantly improved the reactivity of graphane due to the unpaired electrons of the vacancy site. However, small adsorption energy and low charge transfer indicated that the interaction between the H2S molecule and the pure H-vacancy-defected graphane occurred via physisorption. By introducing transition-metal dopants (Fe, Co, and Cu), the adsorption process of the H2S molecule changed to chemisorption. Furthermore, the adsorption of H2S induced a decrease in the band gaps, which could be seen as signal for the detection of H2S gas.

Graphical abstract: Adsorption of H2S on graphane decorated with Fe, Co and Cu: a DFT study

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Article information

DOI
https://doi.org/10.1039/C7RA04905F
Article type
Paper
Submitted
02 May 2017
Accepted
06 Jun 2017
First published
19 Jun 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 31457-31465

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Adsorption of H2S on graphane decorated with Fe, Co and Cu: a DFT study

Q. Zhou, X. Su, W. Ju, Y. Yong, X. Li, Z. Fu and C. Wang, RSC Adv., 2017, 7, 31457 DOI: 10.1039/C7RA04905F

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