Exploration for New Catalysts Dedicated to a Green Environment (IMAGE)
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DFT calculations for energies diagram of GDY-transition-metal based AC. The energy of initial adsorption and final desorption of a) 3d, b) 4d, and c) 5d transition metals based GDY AC. Without considering the energy changes within the HER process, the direct comparison of the final and initial reactions demonstrate the reaction preference. The chemisorption trend of H on d) 3d, e) 4d, and f) 5d transition metals based GDY AC. The volcano plot of the HER reaction energy of g) 3d, h) 4d, and i) 5d transition metals.
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