Ab Initio Study of a Tandem PdCu Catalyst Supported on Carbon Nitride Nanosheets for Nitrate-to-Ammonia Electrochemical Reduction
Source abstract
Abstract
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 evolution reactions. The high NO 3 RR activity on PdCu–C 7 N 6 is well explained by the polarizable bond length as well as the asymmetric charge distribution of Pd–Cu dual active sites. This DFT work opens an avenue for developing highly efficient multicomponent NO 3 RR electrocatalysts.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Ammonia Synthesis and Nitrogen Reduction · Advanced Photocatalysis Techniques · Nanomaterials for catalytic reactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Materials Science and Engineering, Collaborative Innovation Center of Ministry of Education and Shanxi Province for High-performance Al/Mg Alloy Materials, North University of China, Taiyuan 030051, P R China
College of Physics and Electronics Engineering, Hengyang Normal University, Hengyang 421002, China
School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, P R China
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, Hebei 066004, China
Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, P R China
Funding
National Natural Science Foundation of China · National Defense Basic Scientific Research Program of China
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