Open AccessFirst-principles study on hydrogen storage properties of Ti8C6 cluster
Author(s) -
Xiaohong Wu,
Song Zhang,
Fanju Zeng
Publication year - 2021
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.179
H-Index - 26
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/804/3/032003
Subject(s) - hydrogen storage , molecule , hydrogen , density functional theory , gravimetric analysis , cluster (spacecraft) , hydrogen bond , materials science , adsorption , crystallography , chemistry , chemical physics , computational chemistry , organic chemistry , computer science , programming language
The geometric structure, energy gaps of molecular orbital and hydrogen absorb capacities of Ti 8 C 6 clusters are investigated by first-principles based on density functional theory. The results show that the bond length of hydrogen molecules decrease and the Ti-H bond length of Ti 8 C 6 (H 2 ) n clusters increase with the increase of hydrogen molecules adsorbed by Ti 8 C 6 from 8 to 40. Moreover, the Ti 8 C 6 (H 2 ) 40 cluster not only exhibits strong stability according to energy gap analysis, but also absorbs 40 hydrogen molecules with gravimetric density of 15.05 wt%, which will be considered as a candidate material for hydrogen absorption.