Computational Simulation of Ammonia Borane Adsorption and Activation on Transition Metal-Doped Two-Dimensional MoS2
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Based on first-principles calculations within the framework of density functional theory (DFT), this study systematically investigates the adsorption and catalytic behavior of ammonia borane (H3BNH3, AB) molecules on transition metal (Ti, V, Cr, Fe, Co, Cu, Zn... ...
