Open AccessThe structure of anionic NbH n − (n = 2–15) clusters and their maximum hydrogen capacity
Author(s) -
Yan-Hua Liao,
Wenli Zhou,
Jonathan T. Lyon,
Feng Peng,
Cheng Lu
Publication year - 2022
Publication title -
new journal of physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.584
H-Index - 190
ISSN - 1367-2630
DOI - 10.1088/1367-2630/ac63db
Subject(s) - niobium , cluster (spacecraft) , hydrogen , binding energy , hydrogen storage , density functional theory , physics , atomic physics , hydrogen atom , doping , atom (system on chip) , crystallography , chemistry , condensed matter physics , group (periodic table) , organic chemistry , quantum mechanics , computer science , embedded system , programming language
The geometrical structures of the lowest energy states of anionic niobium-doped hydrogen clusters are determined based on Crystal structure AnaLYsis by the Particle Swarm Optimization (CALYPSO) isomer search method. The geometries and relative stabilities are determined by the B3LYP hybrid density functional theory (DFT) method. The calculated results show that a niobium atom can absorb up to twelve hydrogen atoms in the anionic clusters. In exploring the stability, electronic properties, and photoelectron spectra of NbH n – clusters, the NbH 12 – cluster is found to possesses a relatively high binding energy, high second-order differential energy, and a large HOMO-LUMO gap. The hydrogen storage density of the NbH 12 – cluster is calculated as 11.5 wt%. The present findings enrich the database of transition metal doped hydrogen clusters and the insights are important in the pursuit of efficient hydrogen energy storage materials.