Ab Initio Study of a Tandem PdCu Catalyst Supported on Carbon Nitride Nanosheets for Nitrate-to-Ammonia Electrochemical Reduction

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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：

Zhao, YH;Zhang, XY

作者机构：

[Zhao, Yuhong; Tian, Jinzhong; Hou, Hua; Zhao, YH; 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 ] N

North Univ China, Collaborat Innovat Ctr, Sch Mat Sci & Engn, Minist Educ & Shanxi Prov High Performance Al Mg A, Taiyuan 030051, Peoples R China.

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;nitrate reduction;density functional theory;dual-atom catalysts;palladium-based catalysts

期刊：

ACS Applied Nano Materials

ISSN：

2574-0970

年：

2025

卷：

期：

页码：

1709–1717

DOI：

10.1021/acsanm.4c05751

基金类别：

National Natural Science Foundation of China [52275390, 52201146, 52125405]; National Natural Science Foundation of China [JCKY2020408B002, WDZC2022-12]; National Defense Basic Scientific Research Program of China

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 conversion of nitrate offers an efficient approach to mitigate nitrate pollution and ammonia synthesis but is still challenged by the slow kinetics and selectivity issues of active sites. Herein, by performing density functional theory (DFT) calculations, we report a double-atom catalyst of PdCu–C 7 N 6 by incorporating Pd and Cu together embedded in C 7 N 6 frameworks, which not only shows outstanding catalytic performance with a low limiting potential of 0.36 V, but also can effectively inhibit the competing hydrogen evolutio...

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Ab Initio Study of a Tandem PdCu Catalyst Supported on Carbon Nitride Nanosheets for Nitrate-to-Ammonia Electrochemical Reduction

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