Author: Muhammad Awais (University of Iceland) - One of the most important challenges of the current era is ensuring the development of green energy sources and a sustainable ecosystem. However, the frequent consumption of fossil fuels is the primary source of significant emissions of carbon dioxide (CO2) and carbon monoxide (CO) into the atmosphere, resulting in environmental degradation. This issue may be addressed by incorporating alternatives to fossil fuels via the decrease of CO and CO2 [1-4]. Herein, we proposed a mechanistic approach for reducing CO using the electrocatalytic reduction reaction (CORR), which would facilitate the development of renewable energy sources. Our literature review reveals that a unique class of materials, transition metal carbonitrides (TMCNs), has been investigated for the first time in our research as catalytic surfaces for CORR using density functional theory (DFT). The peculiar structure of TMCNs promotes their evaluation via an innovative Mars-van Krevelen (MvK) mechanism, providing insights into catalytic activity for methanation. MoCN and CrCN have been identified as extremely effective surfaces for methane synthesis at -0.32 V and -0.36 V, respectively, according to MvK. TMCNs have been examined using conventional reaction pathways, revealing TiCN as a very effective catalyst for methane and methanol synthesis at -0.19 V. In conclusion, our computational screening yielded outstanding results, positioning them as a potential alternative for green energy resources production and CO/CO2 reduction.
