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First‐principles design of a highly active and selective V2CO2‐based double‐atom catalyst for ethane dehydrogenation to ethylene

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The electrocatalytic ethane dehydrogenation to ethylene reaction (EDH) offers an alternative to the traditional steam cracking method for sustainable ethylene production but suffers sluggish kinetics due to the inert C-H bonds. Herein, a novel strategy is proposed for designing efficient double-atom catalysts (DACs) via first principle calculations. We examined the C-H activation of methane by single-atom catalysts (SACs) and constructed activity maps using activation energy as the activity descriptor, where methane is the simplest probe molecule to establish trends in C-H activation. Particularly, due to the strong d-σ* coupling between ethane and Rh atoms, Rh 2 @V 2 CO 2 presents excellent EDH performance with particularly low energy barriers (0.64 eV for the C 2 H 6 * to C 2 H 5 * step and 0.63 eV for the C 2 H 5 * to C 2 H 4 * step). This work not only demonstrates the possibility of developing novel DACs for EDH but also provides a new strategy for designing efficient DACs.

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