CO2還原反應的影響，並提供了關於金屬氫化物在電化學環境中作用的深入理解。這些發現對於指導新型 CO2還原催化劑的設計具有重要的指導意義，並為未來進一步優化CO2 還原反應提供了有益的思路。
We furnish a detailed investigation of CO2 reduction phenomena, involving nickel and nickel hydride clusters on a graphene substrate, employing the principles of density functional theory computations. Our empirical evidence underscores that the advent of nickel hydride clusters on graphene endows the catalyst with both positively active nickel and negatively active hydrogen locations. This augmentation notably optimizes CO2 adsorption and invigorates the performance of electrochemical reactions. With the pristine Ni10-gra model, CO2 chemisorption is predominant, guiding the selectivity towards the COOH* pathway, underscored by a significant adsorption free energy (∆Gads) of -0.85 eV for the CO2* intermediate. Conversely, the adsorption energy sees a notable reduction to -0.24 eV on the 7H*Ni10-gra model, leading to the observed phenomenon of CO2 desorption in models featuring higher nH* ratios. Moreover, the energy diminution and stabilization linked to HCOO* formation in the context of a rising count of H* atoms are not significantly pronounced. This, in turn, paves the way for an alternative electrocatalytic path, culminating in the production of formic acid, methanol, and methane. Our computational research reveals a holistic mechanism that explains CO2 adsorption and its subsequent transformation into an array of products across different nH*-Ni10-graphene models. This investigation considerably propels our knowledge of the role that metal hydrides play within the electrochemical environment.
