Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review

ABSTRACT In recent years, Density Functional Theory (DFT) simulations have been utilized to gain insight into the Dry Reforming of Methane (DRM) process. It enables new and improved management of current reactions, acquiring extra information about specific elements of the catalytic process, and developing practical methods for rational in silico catalyst design. This study covers the significance of DFT and current research on Ni-based catalysts in the DRM process, including the reaction mechanism, coke production, metal sintering, and metal support interactions. The DFT tool may explain the catalytic characteristics of Ni-based catalysts and their relationship with their catalytic performances, which are necessary tools for a rational design of appropriate catalytic systems for DRM applications.