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Surface Chemical Properties Of Mo2C, W2C, Mo2N And W2N Probed With Co, Co2And O2 Adsorption: A Dft Analysis, Jingyun Ye, Tianyu Zhang, Lingyun Xu, Shuxia Yin, Krishanthi Weerasinghe, Pamela Ubaldo, Ping And Ge Qingfeng He

Journal of Electrochemistry

Transition metal carbides and nitrides are attractive materials for electrodes in many electrochemical energy storage and conversion applications. In the present study, we use density functional theory slab calculations to characterize the surface chemical properties of molybdenum (Mo) and tungsten (W) carbides and nitrides, namely, Mo₂C, W₂C, Mo₂N and W2N with the adsorption of CO, CO₂ and O₂. These probing molecules provide measures of in both acidity/basicity and redox property of for the surfaces of these carbides and nitrides. Our results show that Lewis basic sites were responsible for CO_{2 …}