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Metal-Doped C3B Monolayer as the Promising Electrocatalyst for Hydrogen/Oxygen Evolution Reaction: A Combined Density Functional Theory and Machine Learning Study
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2023-08-18 , DOI: 10.1021/acsami.3c07790 Chen Chen 1 , Bo Xiao 1 , Zhengkun Qin 2 , Jingxiang Zhao 3 , Wenzuo Li 1 , Qingzhong Li 1 , Xuefang Yu 1
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2023-08-18 , DOI: 10.1021/acsami.3c07790 Chen Chen 1 , Bo Xiao 1 , Zhengkun Qin 2 , Jingxiang Zhao 3 , Wenzuo Li 1 , Qingzhong Li 1 , Xuefang Yu 1
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The development of high-efficiency electrocatalysts for hydrogen evolution reduction (HER)/oxygen evolution reduction (OER) is highly desirable. In particular, metal borides have attracted much attention because of their excellent performances. In this study, we designed a series of metal borides by doping of a transition metal (TM) in a C3B monolayer and further explored their potential applications for HER/OER via density functional theory (DFT) calculations and machine learning (ML) analysis. Our results revealed that the |ΔG*H| values of Fe-, Ag-, Re-, and Ir-doped C3B are approximately 0.00 eV, indicating their excellent HER performances. On the other hand, among all the considered TM atoms, the Ni- and Pt-doped C3B exhibit excellent OER activities with the overpotentials smaller than 0.44 V. Together with their low overpotentials for HER (<0.16 V), we proposed that Ni/C3B and Pt/C3B could be the potential bifunctional electrocatalysts for water splitting. In addition, the ML method was employed to identify the important factors to affect the performance of the TM/C3B electrocatalyst. Interestingly, the results showed that the OER performance is closely related to the inherent properties of TM atoms, i.e., the number of d electrons, electronegativity, atomic radius, and first ionization energy; all these values could be directly obtained without DFT calculations. Our results not only proposed several promising electrocatalysts for HER/OER but also suggested a guidance to design the potential TM–boron (TM–B)-based electrocatalysts.
中文翻译：
金属掺杂 C3B 单分子层作为氢/氧析出反应的有前途的电催化剂：密度泛函理论和机器学习的结合研究
开发用于析氢还原（HER）/析氧还原（OER）的高效电催化剂是非常有必要的。尤其是金属硼化物因其优异的性能而备受关注。在这项研究中，我们通过在C 3 B单层中掺杂过渡金属（TM）设计了一系列金属硼化物，并通过密度泛函理论（DFT）计算和机器学习（ML）进一步探索了它们在HER/OER中的潜在应用分析。我们的结果表明 |Δ G *H | Fe、Ag、Re和Ir掺杂的C 3 B的值约为0.00 eV，表明它们具有优异的HER性能。另一方面，在所有考虑的TM原子中，Ni和Pt掺杂的C 3 B表现出优异的OER活性，过电势小于0.44 V。加上它们的HER过电势低（<0.16 V），我们提出： Ni/C 3 B和Pt/C 3 B可能是潜在的水分解双功能电催化剂。此外，采用ML方法确定了影响TM/C 3 B电催化剂性能的重要因素。有趣的是，结果表明OER性能与TM原子的固有性质，即d电子数、电负性、原子半径和第一电离能密切相关；所有这些值都可以直接获得，无需DFT计算。我们的结果不仅提出了几种有前途的 HER/OER 电催化剂，而且还为设计潜在的 TM-硼 (TM-B) 基电催化剂提供了指导。
更新日期：2023-08-18
中文翻译：
金属掺杂 C3B 单分子层作为氢/氧析出反应的有前途的电催化剂：密度泛函理论和机器学习的结合研究
开发用于析氢还原（HER）/析氧还原（OER）的高效电催化剂是非常有必要的。尤其是金属硼化物因其优异的性能而备受关注。在这项研究中，我们通过在C 3 B单层中掺杂过渡金属（TM）设计了一系列金属硼化物，并通过密度泛函理论（DFT）计算和机器学习（ML）进一步探索了它们在HER/OER中的潜在应用分析。我们的结果表明 |Δ G *H | Fe、Ag、Re和Ir掺杂的C 3 B的值约为0.00 eV，表明它们具有优异的HER性能。另一方面，在所有考虑的TM原子中，Ni和Pt掺杂的C 3 B表现出优异的OER活性，过电势小于0.44 V。加上它们的HER过电势低（<0.16 V），我们提出： Ni/C 3 B和Pt/C 3 B可能是潜在的水分解双功能电催化剂。此外，采用ML方法确定了影响TM/C 3 B电催化剂性能的重要因素。有趣的是，结果表明OER性能与TM原子的固有性质，即d电子数、电负性、原子半径和第一电离能密切相关；所有这些值都可以直接获得，无需DFT计算。我们的结果不仅提出了几种有前途的 HER/OER 电催化剂，而且还为设计潜在的 TM-硼 (TM-B) 基电催化剂提供了指导。
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