Recent advancements in perovskite materials and their DFT exploration for dry reforming of methane to syngas production

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The dry reforming of methane (DRM) has gained attention as a promising route for the sustainable syngas production and synthesis of valuable chemical products. Two major greenhouse gases (GHGs) utilized in DRM are carbon dioxide (CO2) and methane (CH4), which contribute to global warming (GW). Perovskite catalysts have attracted attention in the DRM due to their large surface area, variable structure, and redox nature while density functional theory (DFT) investigations support experimental research by providing insights into the catalyst's electronic structure, adsorption energies, and reaction mechanisms for the designing and optimization of catalysts. In this review, the overview of DRM and the research progress on perovskite catalysts specifically single, double, and layered perovskites are systematically discussed and summarized. Based on the experimental and theoretical studies, this review majorly focuses on the DFT investigations to analyze the catalytic performance of perovskite catalysts because there is currently no review article published that addresses perovskite and their in-depth DFT investigations utilized in DRM. The use of DFT simulations to investigate the reaction mechanisms and surface electronic properties of perovskite catalysts assists in an immersed insight into the catalytic activity and reaction intermediates for DRM. This review also associates the recent advances in the field, interpreting the current industrial applications as well as the challenges and prospects for DRM. Thus, it is anticipated that this review will be a useful reference for the development of perovskite-related DRM applications and their theoretical studies.