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Title: Enhanced hydrogen storage by using lithium decoration on phosphorene

Abstract

The hydrogen storage characteristics of Li decorated phosphorene were systematically investigated based on first-principle density functional theory. It is revealed that the adsorption of H{sub 2} on pristine phosphorene is relatively weak with an adsorption energy of 0.06 eV. While this value can be dramatically enhanced to ∼0.2 eV after the phosphorene was decorated by Li, and each Li atom can adsorb up to three H{sub 2} molecules. The detailed mechanism of the enhanced hydrogen storage was discussed based on our density functional theory calculations. Our studies give a conservative prediction of hydrogen storage capacity to be 4.4 wt. % through Li decoration on pristine phosphorene. By comparing our calculations to the present molecular dynamic simulation results, we expect our adsorption system is stable under room temperature and hydrogen can be released after moderate heating.

Authors:
; ; ;  [1]
  1. Key Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast University, Nanjing 210096 (China)
Publication Date:
OSTI Identifier:
22597861
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 2; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; CAPACITY; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; FORECASTING; HEATING; HYDROGEN; HYDROGEN STORAGE; LITHIUM; TEMPERATURE RANGE 0273-0400 K

Citation Formats

Yu, Zhiyuan, Wan, Neng, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn, Lei, Shuangying, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn, and Yu, Hong. Enhanced hydrogen storage by using lithium decoration on phosphorene. United States: N. p., 2016. Web. doi:10.1063/1.4958695.
Yu, Zhiyuan, Wan, Neng, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn, Lei, Shuangying, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn, & Yu, Hong. Enhanced hydrogen storage by using lithium decoration on phosphorene. United States. doi:10.1063/1.4958695.
Yu, Zhiyuan, Wan, Neng, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn, Lei, Shuangying, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn, and Yu, Hong. 2016. "Enhanced hydrogen storage by using lithium decoration on phosphorene". United States. doi:10.1063/1.4958695.
@article{osti_22597861,
title = {Enhanced hydrogen storage by using lithium decoration on phosphorene},
author = {Yu, Zhiyuan and Wan, Neng, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn and Lei, Shuangying, E-mail: wn@seu.edu.cn, E-mail: lsy@seu.edu.cn and Yu, Hong},
abstractNote = {The hydrogen storage characteristics of Li decorated phosphorene were systematically investigated based on first-principle density functional theory. It is revealed that the adsorption of H{sub 2} on pristine phosphorene is relatively weak with an adsorption energy of 0.06 eV. While this value can be dramatically enhanced to ∼0.2 eV after the phosphorene was decorated by Li, and each Li atom can adsorb up to three H{sub 2} molecules. The detailed mechanism of the enhanced hydrogen storage was discussed based on our density functional theory calculations. Our studies give a conservative prediction of hydrogen storage capacity to be 4.4 wt. % through Li decoration on pristine phosphorene. By comparing our calculations to the present molecular dynamic simulation results, we expect our adsorption system is stable under room temperature and hydrogen can be released after moderate heating.},
doi = {10.1063/1.4958695},
journal = {Journal of Applied Physics},
number = 2,
volume = 120,
place = {United States},
year = 2016,
month = 7
}
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