Abstract
Developing efficient catalysts to convert CO2 into value-added products is important for mitigating the greenhouse effect and energy shortage. MXene materials are regarded as promising catalysts owing to their unique two-dimensional structure and superior conductivity. Recently, several i-MXenes (M1.33C(OH)2, M = V, Mo, W) with ordered metal vacancies have been synthesized. Their performance in catalyzing CO2RR is also highly anticipated. Using density functional theory calculations, we systematically investigate the catalytic performances of −OH-terminated i-MXenes. V1.33C(OH)2, Mo1.33C(OH)2, and W1.33C(OH)2 are predicted to have low limiting potentials of −0.32, −0.39, and −0.15 V, respectively. Among these materials, W1.33C(OH)2 is considered as a promising catalyst, with not only high catalytic activity but also high selectivity. Compared with traditional MXenes (M2C(OH)2), the increased catalytic activity is attributed to the strong O−H bond produced by metal vacancies, which prevents H from detaching from O to form low-energy species with intermediates.
Published Version
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