Can Ti2−C2H4 Complex Adsorb H2 Molecules?

Abstract

Ab initio molecular orbital calculations were used to examine the adsorption of H2 molecules on a Ti2−C2H4 complex. Dependence of the adsorption energy on the computational method was elucidated, and the importance of Gibbs free energy correction on the adsorption energy was clarified. However, van der Waals interaction did not play much role in the adsorption. Molecular dynamics simulations were performed to confirm whether the complex adsorbs H2 molecules at a finite temperature.