Finding low-cost, highly active, and thermally stable bifunctional electrocatalysts toward oxygen reduction and evolution reactions (ORR-OER) is a key for the development of renewable energy devices, including fuel cells and water splitting. Here, we systematically investigate the physical properties, structural stability, and ORR-OER bifunctional catalytic activity of $\mathrm{Pt}$ supported by a series of MXene substrates using density-functional-theory calculations. Our results indicate that $\mathrm{Pt}$ atoms disperse uniformly on the MXene supports with high structural stability at high temperature and oxidation conditions, because of the strong metal-support interaction. The lattice parameter of MXenes is found to play a crucial role in determining the morphology and stability of these heterostructures and a descriptor is proposed for their design. In particular, $\mathrm{Pt}/{\mathrm{V}}_2\mathrm{C}$ is identified as the stable and most promising bifunctional catalyst with an overpotential comparable to the benchmarks. This work brings up a strategy for the search and design of superb transition metal/MXene catalysts for energy applications.

中文翻译：

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高效稳定的双官能度MXene基氧还原和放出反应电催化剂的设计

寻找低成本，高活性和热稳定的双功能电催化剂以进行氧还原和放出反应（ORR-OER）是开发可再生能源设备（包括燃料电池和水分解）的关键。在这里，我们系统地研究了物理性质，结构稳定性和ORR-OER双功能催化活性$铂$使用密度泛函理论计算，由一系列MX ene衬底支撑。我们的结果表明$铂$由于强的金属-载体相互作用，原子在高温和氧化条件下以高结构稳定性均匀地分散在MX烯载体上。发现MX烯的晶格参数在确定这些异质结构的形态和稳定性方面起着至关重要的作用，并为它们的设计提出了一个描述符。特别是，$铂/{\mathrm{伏特}}_{\mathrm{2个}}\mathrm{C}$被认为是稳定且最有前途的双功能催化剂，具有与基准相当的超电势。这项工作提出了一种搜索和设计用于能源应用的出色过渡金属/ MX烯催化剂的策略。