Metal-decorated defective BN nanosheets as hydrogen storage materials  

作　　者：Ming LI Ya-fei LI Zhen ZHOU Pan-wen SHEN 

机构地区：[1]College of Chemical Engineering and Biological Technology, Hebei Polytechnic University, Tangshan 063009, China [2]Institute of New Energy Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry （Ministry of Education）, Nankai University, Tianjin 300071, China

出　　处：《Frontiers of physics》2011年第2期224-230,共7页物理学前沿（英文版）

摘　　要：Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the corresponding cohesive energies of the bulk metals; however, B vacancies in BN nanosheets enhance the binding of Ca and Sc atoms dramatically and avoid the clustering of the metal atoms on the surface of BN nanosheets. Ca and Sc strongly bind to defective BN nanosheets due to charge transfer between metal atoms and BN nanosheets. So-decorated BN nanosheets with B vacancies demonstrate promising hydrogen adsorption performances with a hydrogen adsorption energy of -0.19 - -0.35 eV/H2.Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the corresponding cohesive energies of the bulk metals; however, B vacancies in BN nanosheets enhance the binding of Ca and Sc atoms dramatically and avoid the clustering of the metal atoms on the surface of BN nanosheets. Ca and Sc strongly bind to defective BN nanosheets due to charge transfer between metal atoms and BN nanosheets. So-decorated BN nanosheets with B vacancies demonstrate promising hydrogen adsorption performances with a hydrogen adsorption energy of -0.19 - -0.35 eV/H2.

关 键 词：BN NANOSHEETS hydrogen storage first principles 

分 类 号：O613.71[理学—无机化学] TB383[理学—化学]