具有BN双空位的H2分子与BN纳米管之间相互作用的第一性原理研究

First-principles study of interaction between H2 molecules and BN nanotubes with BN divacancies.

作者信息

Hu Shuanglin, Kan Er-Jun, Yang Jinlong

机构信息

Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.

出版信息

J Chem Phys. 2007 Oct 28;127(16):164718. doi: 10.1063/1.2786988.

DOI:10.1063/1.2786988

PMID:17979382

Abstract

The interaction between H(2) molecules and boron nitride (BN) single-walled nanotubes with BN divacancies is investigated with density-functional theory. Our calculations reveal that H(2) molecules adsorb physically outside defective BN nanotubes, and cannot enter into BN nanotubes through bare BN divacancies because the energy barrier is as high as 4.62 eV. After the defects are saturated by hydrogen atoms, the physisorption behavior of H(2) molecules is not changed, but the energy barrier of H(2) molecules entering into BN nanotubes through the defects is reduced to 0.58 eV. This phenomenon is ascribed to hydrogen saturation induced reduction of electrostatic potential around the defects.

摘要

采用密度泛函理论研究了H₂分子与具有BN双空位的氮化硼（BN）单壁纳米管之间的相互作用。我们的计算表明，H₂分子物理吸附在有缺陷的BN纳米管外部，并且由于能垒高达4.62 eV，无法通过裸露的BN双空位进入BN纳米管。在用氢原子使缺陷饱和后，H₂分子的物理吸附行为没有改变，但H₂分子通过缺陷进入BN纳米管的能垒降低到了0.58 eV。这种现象归因于氢饱和导致缺陷周围静电势降低。