High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia
文献类型:期刊论文
作者 | Zheng, Guokui; Li, Yanle; Qian, Xu; Yao, Ge; Tian, Ziqi; Zhang, Xingwang; Chen, Liang |
刊名 | ACS APPLIED MATERIALS & INTERFACES |
出版日期 | 2021 |
卷号 | 13期号:14页码:16336-16344 |
关键词 | NITROGEN-FIXATION RATIONAL DESIGN CATALYSTS REDUCTION ELECTROCATALYSTS |
英文摘要 | Exploring electrocatalysts with high activity, selectivity, and stability is essential for the development of applicable electrocatalytic ammonia synthesis technology. By performing density functional theory calculations, we systematically investigated the potential of a series of transition-metal-doped Au-based single-atom alloys (SAAs) as promising electrocatalysts for nitrogen reduction reaction (NRR). The overall process for the Au-based electrocatalyst suffers from the limiting potential arising from the first hydrogenation step of the reduction of *N-2 to *NNH. However, SAAs showed to be favorable toward lowering free energy barriers by increasing the binding strength of N-2. According to simulation results, three descriptors were proposed to describe the first hydrogenation step Delta G(*N-2 -> *NNH): Delta G(*NNH), d-band center, and d/root E-m. Eight doped elements (Ti, V, Nb, Ru, Ta, Os, W, and Mo) were initially screened out with a limiting potential ranging from -0.75 to -0.30 V. Particularly, Mo- and W-doped systems possess the best activity with a limiting potential of -0.30 V each. Then, the intrinsic relationship between the structure and potential performance was analyzed using machine learning. The selectivity, feasibility, and stability of these candidates were also evaluated, confirming that SAA containing Mo, Ru, Ta, and W could be outstanding NRR electrocatalysts. This work not only broadens our understanding of SAA application in electrocatalysis, but also leads to the discovery of novel NRR electrocatalysts. |
源URL | [http://ir.nimte.ac.cn/handle/174433/22027] |
专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
作者单位 | 1.Zhang, XW (corresponding author), Inst Zhejiang Univ Quzhou, Quzhou 324000, Peoples R China. 2.Chen, L (corresponding author), Univ Chinese Acad Sci, Beijing 100049, Peoples R China. 3.Zhang, XW (corresponding author), Zhejiang Univ, Key Lab Biomass Chem Engn, Minist Educ, Coll Chem & Biol Engn, Hangzhou 310027, Zhejiang, Peoples R China. 4.Chen, L (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China. 5.Tian, ZQ |
推荐引用方式 GB/T 7714 | Zheng, Guokui,Li, Yanle,Qian, Xu,et al. High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia[J]. ACS APPLIED MATERIALS & INTERFACES,2021,13(14):16336-16344. |
APA | Zheng, Guokui.,Li, Yanle.,Qian, Xu.,Yao, Ge.,Tian, Ziqi.,...&Chen, Liang.(2021).High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia.ACS APPLIED MATERIALS & INTERFACES,13(14),16336-16344. |
MLA | Zheng, Guokui,et al."High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia".ACS APPLIED MATERIALS & INTERFACES 13.14(2021):16336-16344. |
入库方式: OAI收割
来源:宁波材料技术与工程研究所
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