Published November 20, 2023
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Date for Unveiling Pseudo-Inert Basal Plane for Electrocatalysis in 2D Semiconductors: Critical Role of Reversal-Activation Mechanism
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The dateset contains the crystal structures of monolayer CrP, CrAs, Cr2PAs and Cr2PSb, and the most stable adsorption configurations of NO, N2, O2 and CO on monolayer CrP, CrAs, Cr2PAs and Cr2PSb.