*Recent Progress on Metal Hydride and High Entropy Materials as Emerging Electrocatalysts… DOI: http://dx.doi.org/10.5772/intechopen.113105*

oxidation (dissociation) [141]. Mkhohlakali et al. used the DFT and found the appropriate descriptor for the EOR catalyst process and the geometric and electronic effect has been found as the best descriptor for PdTe towards ethanol oxidation in alkaline media [15]. Furthermore, DFT has also been used for energy storage, particularly hydrogen storage. Kabelo and co-workers have described the hydrogen hybridization between boron and yttrium in yttrium-doped borophene adsorption on borophene materials using DFT indicating the potential use of borophene for hydrogen storage [142]. In addition, adsorption energies, diffusion barriers and reaction activation barriers for reactants, intermediates and products on the catalyst surface are very important microscopic characteristics that can be obtained from first principles calculations based on the density functional theory (DFT) in heterogeneous catalysis. In many energy conversion processes, DFT is used to estimate the rates of the fundamental processes and identify the rate-limiting phases. Shen et al. employed DFT to predict the mechanism for CO2 reduction on Cobalt porphyrin and it was found that the key intermediates formed when Co is in CO1 and the results were agreed with the experimental results with more details [143]. There is an increasing search for prediction of CO2 reduction using DFT, and Gao et al. reported the theoretical calculation for CO2 to CO on Co-quaterypyridine complex surface [144]. In the case of metal hydrides, there is yet no material that can fully satisfy the requirements for the practical onboard application, despite the fact that solid-interstitial and noninterstitial (state) hydrides have made notable advancements in terms of materials synthesis, mechanistic understanding, and performance enhancement.
