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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Oxygen Evolution via the Bridging Inequivalent Dual-Site Reaction: First-Principles Study of a Quadruple-Perovskite Oxide Catalyst
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Oxygen Evolution via the Bridging Inequivalent Dual-Site Reaction: First-Principles Study of a Quadruple-Perovskite Oxide Catalyst

机译：通过桥接不等价值反应的氧气进化：第一原理研究四肢钙钛氧化物催化剂

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摘要

Perovskite-type oxides composed of earth-abundant elements have been extensively studied as possible candidates for oxygen evolution reaction (OER) catalysts. In our recent study, quadruple perovskite oxides (e.g., CaCu3Fe4O12 and LaMn7O12) displayed catalytic activity that was higher than that of simple perovskites (e.g., LaMnO3), but the reason has not yet been unveiled. We have conducted first-principles calculations of the several surface energies of LaMn7O12 and adsorption energies of OER intermediates on LaMn7O12 using slab models to clarify the reaction mechanism. The Mn-rich surfaces, i.e., the (001) with BO2 termination and (220) surfaces, are found to be more stable for LaMn7O12. It is found that all intermediates are preferentially adsorbed on the A ' B-bridge site on the LaMn7O12 (220) surface, although only the B-top site was a stable adsorption site on the (001) surface of LaMn7O12 and LaMnO3. The difference between theoretical overpotentials on the (220) surface of LaMn7O12 and the (001) surface with BO2 termination of LaMnO3 is in good agreement with the experimental overpotential for OER. We propose a new design principle in which OER is enhanced via adsorption on the A ' B-bridge site consisting of two adjacent Mn sites {coordination-unsaturated pyramid [coordination number (CN) = 5] and coordination-saturated pseudosquare (CN = 4)}, where the adsorbates are strongly bound to the former and weakly bound to the latter.
机译：由地球丰富元素组成的钙钛矿型氧化物已被广泛地研究了氧气进化反应（Oer）催化剂的可能候选者。在我们最近的研究中，四肢钙钛矿氧化物（例如，CACU3FE4O12和LAMN7O12）显示催化活性，其高于简单的钙钛矿（例如，LAMNO3），但原因尚未揭幕。我们已经进行了使用板式模型在Lamn7O12上的oer中间体的几个表面能和oer中间体的吸附能量的一致性计算。富含Mn的表面，即（001），具有Bo2终止和（220）表面，对于LAMN7O12更稳定。发现所有中间体优先吸附在Lamn7O12（220）表面上的'B桥部位上，尽管只有B-Top位点是Lamn7O12和LamnO3的（001）表面上的稳定吸附位点。 LAMN7O12（220）表面的理论超势与LAM2终止的（001）表面的理论超势差与伊尔的实验过电位吻合良好。我们提出了一种新的设计原理，其中通过由两个相邻的Mn位点组成的'B桥网站上的吸附来增强OER {协调 - 不饱和金字塔[配位数（CN）= 5]和协调饱和的假核（CN = 4） ）}，其中吸附物强烈地与前者束缚并弱到后者束缚。

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