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首页> 外文期刊>Applied Surface Science >Graphyne doped with transition-metal single atoms as effective bifunctional electrocatalysts for water splitting
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Graphyne doped with transition-metal single atoms as effective bifunctional electrocatalysts for water splitting

机译：掺杂过渡金属单原子的石墨烯作为有效的双功能水分解双电催化剂

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摘要

Developing highly active and non-precious-metal single-atom catalysts (SAC) for electrochemical water splitting is of great significance to the development of renewable energy technology in future. Herein, 10 first-row transition-metal (TM, from Sc to Zn) single atoms anchored on a graphyne (GY) nanosheet (TM@GY ) as electrocatalysts for water splitting are explored through computational screening approach. It is found that the single atoms prefer to tightly bind at the acetylenic-ring center of GY. Meanwhile, these TM@GY catalysts show metallic properties or reduced band gap, favoring electron transfer during the electrochemical processes. Moreover, both Co@GY and Mn@GY catalysts present good catalytic performance for hydrogen evolution reaction (HER) with both the acetylenic C and TM atoms being highly active sites. However, only the Co@GY catalyst shows good oxygen evolution reaction (OER) activity with an overpotential of 0.55 V. Thus, Co@GY could serve as a potential bifunctional electrocatalyst for water splitting. Besides, the d-band center of TM atoms on TM@GY can be turned through controlling TM atoms with different d-electron number and be used to predict the OER performance. This work highlights that GY doped with single non-precious-metals can be considered for designing high-active and low-cost bifunctional electrocatalysts for practical electrochemical reactions.
机译：开发用于电化学水分解的高活性非贵金属单原子催化剂（SAC）对未来可再生能源技术的发展具有重要意义。在本文中，通过计算筛选方法探索了锚定在石墨烯（GY）纳米片（TM @ GY）上的10个第一行过渡金属（TM，从Sc到Zn）单原子，作为用于水分解的电催化剂。发现单个原子更喜欢在GY的炔环中心紧密结合。同时，这些TM @ GY催化剂显示出金属性质或减小的带隙，有利于电化学过程中的电子转移。此外，Co @ GY和Mn @ GY催化剂都对氢释放反应（HER）表现出良好的催化性能，炔属C和TM原子都是高活性位点。但是，只有Co @ GY催化剂显示出良好的氧释放反应（OER）活性，其超电势为0.55V。因此，Co @ GY可以用作水分解的潜在双功能电催化剂。此外，通过控制具有不同d电子数的TM原子，可以将TM原子在TM @ GY上的d带中心转向，并用于预测OER性能。这项工作表明，可以将掺有单一非贵金属的GY用于设计用于实际电化学反应的高活性和低成本双功能电催化剂。

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