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Title: Stability of hydrogenated graphene: a first-principles study

Abstract

In order to explain the disagreement between present theoretical and experimental investigations on the stability of hydrogenated graphene, we have systematically studied hydrogenated graphene with different configurations from the consideration of single-side and double-side adsorption using first-principles calculations. Both binding energy and formation energy are calculated to characterize the stability of the system. It is found that single-side hydrogenated graphene is always unstable. However, for double-side hydrogenation, some configurations are stable due to the increased carbon–carbon sp 3 hybridization compared to single-side hydrogenation. Furthermore, it is found that the system is energetically favorable when an equal number of hydrogen atoms are adsorbed on each side of the graphene.

Authors:
 [1];  [1];  [1];  [2]
  1. Shandong Univ., Jinan (China). State Key Laboratory of Crystal Materials, School of Physics
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
National Natural Science Foundation of the People’s Republic of China; USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1329555
Report Number(s):
LA-UR-15-20571
Journal ID: ISSN 2046-2069
Grant/Contract Number:  
AC52-06NA25396; 11174181; 21161160445
Resource Type:
Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 5; Journal Issue: 26; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Material Science; Organic Chemistry

Citation Formats

Yi, Ding, Yang, Liu, Xie, Shijie, and Saxena, Avadh. Stability of hydrogenated graphene: a first-principles study. United States: N. p., 2015. Web. doi:10.1039/C5RA00004A.
Yi, Ding, Yang, Liu, Xie, Shijie, & Saxena, Avadh. Stability of hydrogenated graphene: a first-principles study. United States. doi:10.1039/C5RA00004A.
Yi, Ding, Yang, Liu, Xie, Shijie, and Saxena, Avadh. Tue . "Stability of hydrogenated graphene: a first-principles study". United States. doi:10.1039/C5RA00004A. https://www.osti.gov/servlets/purl/1329555.
@article{osti_1329555,
title = {Stability of hydrogenated graphene: a first-principles study},
author = {Yi, Ding and Yang, Liu and Xie, Shijie and Saxena, Avadh},
abstractNote = {In order to explain the disagreement between present theoretical and experimental investigations on the stability of hydrogenated graphene, we have systematically studied hydrogenated graphene with different configurations from the consideration of single-side and double-side adsorption using first-principles calculations. Both binding energy and formation energy are calculated to characterize the stability of the system. It is found that single-side hydrogenated graphene is always unstable. However, for double-side hydrogenation, some configurations are stable due to the increased carbon–carbon sp3 hybridization compared to single-side hydrogenation. Furthermore, it is found that the system is energetically favorable when an equal number of hydrogen atoms are adsorbed on each side of the graphene.},
doi = {10.1039/C5RA00004A},
journal = {RSC Advances},
number = 26,
volume = 5,
place = {United States},
year = {2015},
month = {2}
}

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Cited by: 11 works
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