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The dispersion of transition metals (TM) has been an ongoing challenge for quasi-molecular H2 storage. Here we have investigated the adsorption of TM (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) on benzoquinone (BQ), by using the first-principles methods. It is found that Sc or Ti (Sc/Ti) atom is energetically favored to bind with ortho-BQ (OBQ) to form OBQ–Sc/Ti complex when compared to their bulk...
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