Open AccessComputational Study of Small Vanadium and Chromium Oxide Clusters: Effect of Hydrogenation
Author(s) -
Ankur Chahal,
Haider Abbas
Publication year - 2021
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/1017/1/012036
Subject(s) - dehydrogenation , chromium , vanadium , vanadium oxide , oxide , dipole , cluster (spacecraft) , materials science , metal , density functional theory , homo/lumo , alkoxy group , inorganic chemistry , chemistry , computational chemistry , catalysis , organic chemistry , molecule , metallurgy , alkyl , computer science , programming language
In the present work we report the effect of hydrogenation on small vanadium oxide (V 2 O 4 , V 2 O 6 and V 4 O 10 ) and chromium oxide (Cr 2 O 4 , Cr 2 O 6 andCr 4 O 10 ) clusters, within the framework of density functional theory. Comparison between dehydrogenated and hydrogenated cluster suggests that hydrogenation of these clusters changes the HOMO-LUMO position and their gap. A considerable enhancement in dipole moment is also observed. It is found that hydrogenation enhances the occupancy of the metal in these clusters and therefore, the metallicity increases. The observed mechanism of charge transfer due to hydrogenation is in good agreement with the reported experimental and theoretical results.