文献类型：期刊文献

英文题名：Carbon-tuned bonding method significantly enhanced the hydrogen storage of BN-Li complexes

作者：Deng, Qing-ming[1,2];Zhao, Lina[1,2];Luo, You-hua[4];Zhang, Meng[4];Zhao, Li-xia[4];Zhao, Yuliang[1,2,3]

机构：[1]Chinese Acad Sci, CAS Key Lab Biomed Effects Nanomat & Nanosafety, Inst High Energy Phys, Beijing 100049, Peoples R China;[2]Chinese Acad Sci, Natl Ctr Nanosci & Technol, Beijing 100049, Peoples R China;[3]Natl Ctr Nanosci & Technol, Beijing 100190, Peoples R China;[4]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2011

卷号：3

期号：11

起止页码：4824

外文期刊名：NANOSCALE

收录：;EI(收录号：20120614739554);WOS:【SCI-EXPANDED(收录号:WOS:000296659000049)】；

基金：This work was supported by the National Basic Research Program of China (973 program: 2011CB933400, 2010CB933904 and 2010CB933600), and CAS Knowledge Innovation Program.

语种：英文

外文关键词：Electric fields - Hydrogen storage - Atoms - Calculations - Molecules - Lithium compounds

摘要：Through first-principles calculations, we found doping carbon atoms onto BN monolayers (BNC) could significantly strengthen the Li bond on this material. Unlike the weak bond strength between Li atoms and the pristine BN layer, it is observed that Li atoms are strongly hybridized and donate their electrons to the doped substrate, which is responsible for the enhanced binding energy. Li adsorbed on the BNC layer can serve as a high-capacity hydrogen storage medium, without forming clusters, which can be recycled at room temperature. Eight polarized H-2 molecules are attached to two Li atoms with an optimal binding energy of 0.16-0.28 eV/H-2, which results from the electrostatic interaction of the polarized charge of hydrogen molecules with the electric field induced by positive Li atoms. This practical carbon-tuned BN-Li complex can work as a very high-capacity hydrogen storage medium with a gravimetric density of hydrogen of 12.2 wt%, which is much higher than the gravimetric goal of 5.5 wt % hydrogen set by the U.S. Department of Energy for 2015.