(583ah) Density Functional Theory Based Screening of Transition Metal Catalysts for Co-Electrolysis of Steam and Carbon Dioxide

Rapid increase of worldwide demand for hydrocarbon fuels, thereby vast amounts of emission of greenhouse gas motivate to develop environmentally friendly alternatives to fossil fuels. Hydrocarbon derived by syngas produced via high-temperature co-electrolysis of steam and carbon dioxide can be an alternative route for solving the current energy issues. The co-electrolysis utilizes renewable energy or nuclear powered-sources to simultaneously electrolyze steam and carbon dioxide at high temperature for efficient large-scale syngas production. Solid oxide electrolyzer cell (SOEC) is the device to achieve the co-electrolysis, which operates in the reverse mode of conventional solid oxide fuel cell (SOFC). Among the components of SOEC, the metal catalysts supported by oxides on the cathode play an important role on its performance through the three reactions; electrolytic half reactions of H₂O and CO₂ and reverse water gas shift (RWGS) reaction. Using Density functional theory (DFT) calculations, we searched a wide range of transition metals with high catalytic activities for co-electrolysis. We found the simple descriptors that can predict the activity of the electrolytic half reactions of H₂O and CO₂. Based on the descriptors, we screened to suggest the promising candidates with high activities that can be potentially used on the SOEC cathode. The RWGS is then also considered. Our catalyst screening will be helpful to experimentalists to design high-performance SOEC cathode for co-electrolysis of steam and carbon dioxide.