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Single Transition-Metal Atom Anchored on a Rhenium Disulfide Monolayer: An Efficient Bifunctional Electrocatalyst for the Oxygen Evolution and Oxygen Reduction Reactions
Small ( IF 13.0 ) Pub Date : 2024-02-15 , DOI: 10.1002/smll.202308416
Meiling Pan 1 , Xiuhua Cui 1 , Qun Jing 1, 2 , Haiming Duan 1 , Fangping Ouyang 1, 2 , Rong Wu 1
Small ( IF 13.0 ) Pub Date : 2024-02-15 , DOI: 10.1002/smll.202308416
Meiling Pan 1 , Xiuhua Cui 1 , Qun Jing 1, 2 , Haiming Duan 1 , Fangping Ouyang 1, 2 , Rong Wu 1
Affiliation
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Developing efficient oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) bifunctional electrocatalysts is attractive for rechargeable metal–air batteries. Meanwhile, single metal atoms embedded in 2D layered transition metal chalcogenides (TMDs) have become a very promising catalyst. Recently, many attentions have been paid to the 2D ReS2 electrocatalyst due to its unique distorted octahedral 1T’ crystal structure and thickness-independent electronic properties. Here, the catalytic activity of different transition metal (TM) atoms embedded in ReS2 using the density functional theory is investigated. The results indicate that TM@ReS2 exhibits outstanding thermal stability, good electrical conductivity, and electron transfer for electrochemical reactions. And the Ir@ReS2 and Pd@ReS2 can be used as OER/ORR bifunctional electrocatalysts with a lower overpotential for OER (ηOER) of 0.44 V and overpotentials for ORR (ηORR) of 0.26 V and 0.27 V, respectively. The excellent catalytic activity is attributed to the optimal adsorption strength for oxygen intermediates coming from the effective modulation of the electronic structure of ReS2 after Ir/Pd doping. The results can help to deeply understand the catalytic activity of TM@ReS2 and develop novel and highly efficient OER/ORR electrocatalysts.
中文翻译：
锚定在二硫化铼单层上的单个过渡金属原子：一种用于析氧和氧还原反应的高效双功能电催化剂
开发高效的析氧反应（OER）和氧还原反应（ORR）双功能电催化剂对于可充电金属空气电池具有吸引力。与此同时，嵌入二维层状过渡金属硫属化物（TMD）中的单金属原子已成为一种非常有前途的催化剂。近年来，2D ReS 2电催化剂因其独特的扭曲八面体1T'晶体结构和与厚度无关的电子特性而受到广泛关注。在这里，使用密度泛函理论研究了嵌入ReS 2中的不同过渡金属（TM）原子的催化活性。结果表明，TM@ReS 2表现出出色的热稳定性、良好的导电性和电化学反应的电子传递能力。 Ir@ReS 2和Pd@ReS 2可用作OER/ORR双功能电催化剂，其OER过电势（η OER ）分别为0.44 V，ORR过电势（η ORR ）分别为0.26 V和0.27 V。优异的催化活性归因于Ir/Pd掺杂后ReS 2电子结构的有效调节对氧中间体的最佳吸附强度。研究结果有助于深入了解TM@ReS 2的催化活性并开发新型高效的OER/ORR电催化剂。
更新日期：2024-02-15
中文翻译：
锚定在二硫化铼单层上的单个过渡金属原子：一种用于析氧和氧还原反应的高效双功能电催化剂
开发高效的析氧反应（OER）和氧还原反应（ORR）双功能电催化剂对于可充电金属空气电池具有吸引力。与此同时，嵌入二维层状过渡金属硫属化物（TMD）中的单金属原子已成为一种非常有前途的催化剂。近年来，2D ReS 2电催化剂因其独特的扭曲八面体1T'晶体结构和与厚度无关的电子特性而受到广泛关注。在这里，使用密度泛函理论研究了嵌入ReS 2中的不同过渡金属（TM）原子的催化活性。结果表明，TM@ReS 2表现出出色的热稳定性、良好的导电性和电化学反应的电子传递能力。 Ir@ReS 2和Pd@ReS 2可用作OER/ORR双功能电催化剂，其OER过电势（η OER ）分别为0.44 V，ORR过电势（η ORR ）分别为0.26 V和0.27 V。优异的催化活性归因于Ir/Pd掺杂后ReS 2电子结构的有效调节对氧中间体的最佳吸附强度。研究结果有助于深入了解TM@ReS 2的催化活性并开发新型高效的OER/ORR电催化剂。
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