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First-principles study of hydrogen storage on Ti-decorated BC3 nanostructures
Li Ma 1 * #,Jianguang Wang 2,yanhua Liang 1,Guanghou Wang 3
1.Department of Physics, Northwest University, Xi'an 710069, China
2. National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University, Xi’an, 710069, China
3.National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China
*Correspondence author
#Submitted by
Subject:
Funding: the Research Fund for the Doctoral Program of Higher Education of China(No.20126101120023), the National Natural Science Foundation of China (No.11204240), the Key Laboratory Research Project of Shaanxi Provincial Department of Education(No.13JS102), he Scientific Research Projects of Shaanxi Provincial Department of Education(No.12JK0956, 2013JK0623)
Opened online:23 March 2015
Accepted by: none
Citation: Li Ma,Jianguang Wang,yanhua Liang.First-principles study of hydrogen storage on Ti-decorated BC3 nanostructures[OL]. [23 March 2015] http://en.paper.edu.cn/en_releasepaper/content/4635062
 
 
Hydrogen storage capacity of Ti-decorated BC3 sheet and nanotubes has been studied using first-principles calculations. It is found that Ti atoms are strongly adsorbed on two BC3 nanostructures, forming Ti-BC3 hybridized complexes. Each Ti atom can adsorb four hydrogen molecules, yielding 7.79 wt % hydrogen storage capacity for Ti atoms covered on both sides of the BC3 sheet. The adsorption energy is 0.31 eV/H2. Hydrogen storage capacity of Ti externally decorated (5, 0) BC3 nanotube can also achieve the same value as Ti doped BC3 sheet, 7.79 wt %. Together with Ti atoms internally adsorbed on (5, 0) BC3 nanotube, hydrogen storage capacity of the Ti-decorated (5, 0) BC3 nanotube can reach 8.43 wt % with the adsorption energy is 0.34 eV/H2. Hydrogen storage capacity of Ti-decorated BC3 (3,0), (4,0) and (6,0) nanotubes are also considered. We find that the capacity of hydrogen storage increases with the BC3 tube diameter increasing. Our present results may provide a useful pathway of engineering Ti-decorated BC3 nanostructures for high-capacity storage.
Keywords:Ti-decorated BC3; first-principles calculations; high-capacity
 
 
 

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