用单个不同的过渡金属原子掺杂 Mn2B2 的 Mn 空位作为双功能电催化剂,Physical Chemistry Chemical Physics

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用单个不同的过渡金属原子掺杂 Mn2B2 的 Mn 空位作为双功能电催化剂
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-08-10 , DOI: 10.1039/d2cp02209e
Jing Xu ₁ , Yusheng Wang _{1,

2} , Nahong Song _{2,

3} , Shijun Luo ₁ , Bin Xu ₁ , Jing Zhang ₁ , Fei Wang ₂

Affiliation

高效电催化剂的设计对于提高可充电金属-空气电池、可再生燃料电池和整体水分解的性能至关重要。基于此，如何提高氧还原反应（ORR）、析氧反应（OER）和析氢反应（HER）的催化活性是不言而喻的。目前，单原子催化剂（SACs）因其单一的活性位点和最大的金属原子利用率而被广泛用作 OER、ORR 和 HER 的结构设计模型，但仍存在重大挑战。在此，通过第一性原理计算，通过在 Mn ₂ B ₂的 Mn 空位中引入单个金属原子（TM@Mn ₂B ₂，TM = Au、Ag、Co、Cd、Cu、Ir、Pd、Ni、Rh、Ru 和 Pt)。结果表明，Ni@Mn ₂ B ₂适合作为OER/ORR的双功能电催化剂，过电位分别为0.38 V和0.37 V，低于RuO ₂ /IrO ₂的OER过电位（0.42 V）。 /0.56 V) 和 Pt 的 ORR 过电位 (0.45 V)。同时，Pt@Mn ₂ B ₂可用作 OER/HER 双功能电催化剂，用于整体水分解，具有较低的 OER 过电位 (0.45 V) 和较低的 |Δ G _H| (-0.15eV) 在 HER 的 1/4 氢覆盖下。这项工作提出了一种实用的策略，用于开发单金属原子掺杂的 MBene 作为双功能电催化剂。

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Doping of the Mn vacancy of Mn2B2 with a single different transition metal atom as the dual-function electrocatalyst

The design of efficient electrocatalysts is essential to enhance the performance of rechargeable metal–air cells, renewable fuel cells and overall water splitting. Based on this, how to improve the catalytic activity of oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) becomes self-evident. Currently, single atom catalysts (SACs) are widely used as structural design models for the OER, ORR and HER because of the single active site and maximum metal atom utilization, but significant challenges remain. Herein, the catalytic properties of the OER, ORR and HER with a single metal atom as the active site are discussed through first-principles calculations by introducing a single metal atom in the Mn vacancy of Mn₂B₂ (TM@Mn₂B₂, TM = Au, Ag, Co, Cd, Cu, Ir, Pd, Ni, Rh, Ru and Pt). The results show that Ni@Mn₂B₂ is suitable as a dual-function electrocatalyst for the OER/ORR with overpotentials of 0.38 V and 0.37 V, which are lower than those of the OER overpotential of RuO₂/IrO₂ (0.42 V/0.56 V) and the ORR overpotential of Pt (0.45 V). Meanwhile, Pt@Mn₂B₂ is available as an OER/HER dual-function electrocatalyst for overall water splitting with a lower overpotential of OER (0.45 V) and lower |ΔG_H| (-0.15eV) under 1/4 hydrogen coverage for the HER. This work proposes a practical strategy for developing single metal atom doped MBene as a dual-function electrocatalyst.

更新日期：2022-08-10

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