A Theoretical Study on Au(I) Decorated Isomeric Triazine Complexes as a New Class of Hydrogen Storage Materials
Abstract
The requirement of energy in our daily life is continuously increased. We consume different type of fossil fuel (like oil, coal and natural gas) resources in order to obtain energy. Due to exhausted condition of fossil fuel their prices have increased and new energy sources have been sought. On the other hand, the use of fossil fuel is reduced in order to reduce the carbon emission in accordance with internal agreement. Therefore, the use of clean energy resource is encouraged. Due to this reason, the hydrogen fuel has accounted for a responsible area in the global fuel economy. However, the problem is that the ideal system for H2 storage application remains a challenge. In this article, we have reported a theoretical investigation of Au(I)-decorated three isomeric triazine (123, 124, 135) using density functional theory (DFT) at different functional like CAM-B3LYP, M05, and different basis sets like 6-311+g (d, p), 6-31+G*, and LanL2DZ. Depending on average adsorption energy, Gibbs free energy change, and other CDFT parameters, it is clear that the adsorption of H2 molecules occurs on the metal center of studied MOFs.