Band Structure Engineering of Transition-Metal-Based Layered Double Hydroxides toward Photocatalytic Oxygen Evolution from Water: A Theoretical–Experimental Combination Study
作者： Si-Min Xu , Hong Yan , Min Wei
关键词: Transition metal 、 Layered double hydroxides 、 Surface energy 、 Physical chemistry 、 Electronic band structure 、 Overpotential 、 Density functional theory 、 Density of states 、 Chemistry 、 Inorganic chemistry 、 Oxygen evolution
摘要: Considerable attention has been focused on layered double hydroxides (LDHs) for their applications in solar energy storage and conversion recently, but the in-depth investigation semiconducting properties of LDHs is limited. Herein, electronic (band structure, density states (DOS), surface energy, band edge placement) 14 kinds MIInMIII/IV–A–LDHs (MII = Mg, Co, Ni, Cu, Zn; MIII Cr, Fe; MIV Ti; n 2, 3, 4; A Cl–, NO3–, CO32–) which contain transition-metal cations as well thermodynamic reaction mechanism toward oxygen evolution (OER) were studied using a functional theory plus U (DFT + U) method. The calculation results indicate that (003) plane most preferably exposed surface, all these calculated are visible light responsive. OER driving force overpotential obtained via placement mechanism, show 10 12 (Ni2Ti–Cl...
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