Li&B 团簇的储氢

Hydrogen storage of Li&B cluster.

机构信息

College of Physical Science and Technology, Sichuan University, Chengdu, 610064, China.

College of Science, Sichuan Agricultural University, Ya'an, 625014, China.

出版信息

Sci Rep. 2018 Jan 31;8(1):1940. doi: 10.1038/s41598-018-20452-8.

DOI:10.1038/s41598-018-20452-8

PMID:29386581

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5792484/

Abstract

The Saturn-like charge-transfer complex Li&B, which was recently predicted with extensive first-principles theory calculations, were studied as a candidate for hydrogen storage material in the present work. The bonding characters of Li-B, B-B and Li-H bonds were revealed by the quantum theory of atoms in molecules (QTAIM). Each Li atom in Li&B cluster can bind six H molecules at most, which results into the gravimetric density of 10.4%. The adsorption energies of H molecules on Li&B cluster are predicted in the range of 0.08-0.14 eV at the wB97x level of theory.

摘要

在本工作中，我们研究了最近通过广泛的第一性原理理论计算预测的类土星型电荷转移复合物 Li&B，将其作为储氢材料的候选物。通过原子分子量子理论（QTAIM）揭示了 Li-B、B-B 和 Li-H 键的成键特征。Li&B 团簇中的每个 Li 原子最多可以与六个 H 分子结合，导致其重量密度达到 10.4%。在 wB97x 理论水平下，预测 H 分子在 Li&B 团簇上的吸附能在 0.08-0.14eV 的范围内。