Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen-Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction
文献类型：期刊论文
| 作者 | Zheng, Guokui; Li, Lei; Hao, Shaoyun; Zhang, Xingwang; Tian, Ziqi; Chen, Liang |
| 刊名 | ADVANCED THEORY AND SIMULATIONS
 |
| 出版日期 | 2020 |
| 卷号 | 3期号:12 |
| 关键词 | HYDROGEN EVOLUTION REACTION OXYGEN REDUCTION ELECTROCHEMICAL REDUCTION AMMONIA-SYNTHESIS SCALING RELATIONS SINGLE CARBON FIXATION |
| 英文摘要 | The electrochemical nitrogen reduction reaction (NRR) is considered as a promising alternative to the traditional Haber-Bosch process, but the development of a highly active and selective electrocatalyst remains a great challenge. In this research, density functional theory calculations are performed to screen a series of heteronuclear and homonuclear transition metal dimers anchored on nitrogen-doped graphene (M1M2@N6 and M1M1@N6, M-1, M-2 = Mn, Fe, Co, Ni, Mo) for NRR. Among them, heteronuclear CoMo@N6 is screened out as the most promising electrocatalyst because of its high selectivity, activity, and stability. This work not only predicts a promising electrocatalyst candidate for NRR, but also provides a useful guideline for the rational design of heteronuclear double atom catalysts. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/22491]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2020专题_期刊论文 2021专题_期刊论文 |
| 作者单位 | 1.Chen, L (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Peoples R China. 2.Zhang, XW (corresponding author), Inst Zhejiang Univ Quzhou, Quzhou 324000, Peoples R China. 3.Zhang, XW (corresponding author), Zhejiang Univ, Key Lab Biomass Chem Engn, Minist Educ, Coll Chem & Biol Engn, Zheda Rd 38, Hangzhou 310027, Peoples R China. 4.Chen, L (corresponding author), Univ Chinese Acad Sci, Dept Mat Sci & Optoelect Technol, Beijing 100049, Peoples R China. 5.Tian, ZQ |
| 推荐引用方式 GB/T 7714 | Zheng, Guokui,Li, Lei,Hao, Shaoyun,et al. Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen-Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction[J]. ADVANCED THEORY AND SIMULATIONS,2020,3(12). |
| APA | Zheng, Guokui,Li, Lei,Hao, Shaoyun,Zhang, Xingwang,Tian, Ziqi,&Chen, Liang.(2020).Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen-Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction.ADVANCED THEORY AND SIMULATIONS,3(12). |
| MLA | Zheng, Guokui,et al."Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen-Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction".ADVANCED THEORY AND SIMULATIONS 3.12(2020). |
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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