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Unraveling the activity trends of T-C2N based Single-Atom catalysts for electrocatalytic nitrate reduction via high-throughput screening

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成果类型:
期刊论文
作者:
Xue, Zhe;Tan, Rui;Tian, Jinzhong;Hou, Hua;Zhang, Xinyu;...
通讯作者:
Zhang, XY;Zhao, YH
作者机构:
[Zhao, Yuhong; Tian, Jinzhong; Hou, Hua; Xue, Zhe] North Univ China, Collaborat Innovat Ctr, Sch Mat Sci & Engn, Minist Educ & Shanxi Prov High performance Al Mg A, Taiyuan 030051, Peoples R China.
[Tan, Rui] Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.
[Hou, Hua] Taiyuan Univ Sci & Technol, Sch Mat Sci & Engn, Taiyuan 030024, Peoples R China.
[Zhang, Xinyu; Zhang, XY] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China.
[Zhao, Yuhong; Zhao, YH] Univ Sci & Technol Beijing, Beijing Adv Innovat Ctr Mat Genome Engn, Beijing 100083, Peoples R China.
通讯机构:
[Zhang, XY ] Y
[Zhao, YH ] U
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China.
Univ Sci & Technol Beijing, Beijing Adv Innovat Ctr Mat Genome Engn, Beijing 100083, Peoples R China.
语种:
英文
关键词:
Ammonia synthesis;Electrocatalysis;First-principles calculation;Nitrite reduction;Single-atom catalysts
期刊:
Journal of Colloid and Interface Science
ISSN:
0021-9797
年:
2024
卷:
674
页码:
353-360
基金类别:
CRediT authorship contribution statement Zhe Xue: Writing – review & editing, Writing – original draft, Methodology, Investigation. Rui Tan: Writing – review & editing, Writing – original draft, Data curation, Conceptualization. Jinzhong Tian: Writing – original draft, Visualization, Validation, Methodology, Investigation. Hua Hou: Writing – review & editing, Writing – original draft, Software, Methodology, acquisition. Xinyu Zhang: Visualization, Validation, Software, Data curation. Yuhong Zhao: Writing – review & editing,
机构署名:
本校为其他机构
院系归属:
物理与电子工程学院
摘要:
Electrochemical nitrate reduction reaction (NO(3)RR) offers a cost-effective and environmentally friendly method to simultaneously yield valuable NH(3)and alleviate NO(3)(-)pollution under mild operating conditions.However, this complicated eight-electron reaction suffers from low selectivity and Faradaic efficiency, which highlight the importance of developing efficient catalysts, but still a critical challenge. Here, a theoretical screening is performed on transition metal-tetragonal carbon nitride (TM@T-C(2)N) as active and selective electro...

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