Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia
文献类型：期刊论文
| 作者 | Wang, Shuo; Li, Lei; San Hui, Kwan; Bin, Feng; Zhou, Wei; Fan, Xi; Zalnezhad, E.; Li, Jing; Hui, Kwun Nam |
| 刊名 | ADVANCED ENGINEERING MATERIALS
 |
| 出版日期 | 2021 |
| 卷号 | 23期号:10 |
| 关键词 | HYDROGEN EVOLUTION REACTION NITROGEN REDUCTION N-2 FIXATION CATALYSTS MONOLAYER NITRIDE |
| 英文摘要 | The electrochemical nitrogen reduction reaction (NRR) over single-atom catalysts (SACs) anchored on Mo vacancies of Mo2CO2 MXene nanosheets under ambient conditions suffers from poor selectivity, low yield, and low Faradaic efficiency because of their sluggish kinetics and the competing hydrogen evolution reaction. Herein, density functional theory calculations are performed to improve the understanding of the selectivity and yielding of ammonia through NRR over various isolated SACs, that is, from Sc to Au, anchored on the Mo vacancy of the Mo2CO2 MXene nanosheet (denoted as MO2CO2-M-SA). The potential-determining step of the NRR shows that eight candidates (i.e., Y, Zr, Nb, Hf, Ta, W, Re, and Os) confined on the defective Mo2CO2 layer could promote the electroreduction from N-2 to NH3. Among these, Mo2CO2-Y-SA presented the lowest reported reaction Presents the lowest reported reaction energy barrier (0.08 eV) through the distal pathway and high selectivity to NRR compared with the previously synthesized Mo2CO2-Ru-SA with a relatively high energy barrier (0.65 eV) and poor selectivity. In addition, the formation energy of Mo2CO2-Y-SA is more negative than that of the Mo2CO2-Ru-SA catalyst, suggesting that the experimental preparation of the Mo2CO2-Y-SA catalyst is highly feasible. This work lays a solid foundation for improving the rational design of MXene-based systems as efficient electrocatalysts for the synthesis of ammonia. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21724]  |
| 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.Hui, KS (corresponding author), Univ East Anglia, Fac Sci, Sch Engn, Norwich NR4 7TJ, Norfolk, England. 2.Li, L (corresponding author), Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Collaborat Innovat Ctr Chem Energy Mat, Hefei 230026, Peoples R China. 3.Hui, KN (corresponding author), Univ Macau, Inst Appl Phys & Mat Engn, Minist Educ, Joint Key Lab, Ave Univ, Taipa, Macau, Peoples R China. 4.Li, J |
| 推荐引用方式 GB/T 7714 | Wang, Shuo,Li, Lei,San Hui, Kwan,et al. Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia[J]. ADVANCED ENGINEERING MATERIALS,2021,23(10). |
| APA | Wang, Shuo.,Li, Lei.,San Hui, Kwan.,Bin, Feng.,Zhou, Wei.,...&Hui, Kwun Nam.(2021).Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia.ADVANCED ENGINEERING MATERIALS,23(10). |
| MLA | Wang, Shuo,et al."Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia".ADVANCED ENGINEERING MATERIALS 23.10(2021). |
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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