MH~+(M=Fe、Co、Ni)-catalyzed Hydrogenation Of Carbon Dioxide

In contemporary society, requirement of energy is increasing. At the moment, fossil fuels still play a dominant role in energy used by humans. In line with the concept of sustainable development, most countries around the world want to implement a low-carbon economy. Since coals reserve more than other fossil fuels, how to use coals in an efficient way is a key issue. C1 chemistry is an important aspect of this research area. Among C1 compound, CO2 has a good potential.In this article, density functional theory(DFT) method at B3 LYP level was conducted on the reaction of MH~+(M=Fe、Co、Ni)-catalyzed hydrogenation of carbon dioxide. To have a more accurate energy, we use different methods to do single point energy(SPE) calculation on the optimized geometry structure. In SPE calculation, we use B3 LYP, BP86, TPSSh, PWPB95, B2 PLYP and CCSD(T). Among these calculations, CCSD(T) method. The results show that hydrogen transfer to C is much easier than to O. The effect of DFT methods was also explored. FeH+ has higher reactivity than CoH+ and NiH+ on hydrogen transfer to C according to the coupled cluster theory CCSD(T) calculations. Electronic structure analysis demonstrates hydrogen transfer reaction process is hydride transfer.These studies may provide valuable theoretical guidance for research of hydrogenation of CO2 and hydride transfer of metal hydride.