The intrinsic activity descriptor of TM-N3-C single-atom catalysts for electrochemical CO2 reduction: a DFT study

文献情報

出版日 2023-10-27

DOI 10.1039/D3TA04806C

インパクトファクター 12.732

著者

Linmeng Wang, Zhiyuan Liu, Rushuo Li, Ping Yang, Wei Wang, Xiangdong Xue, Shihao Feng, Lingjing Yu, Ge Wang

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要旨

Developing catalysts for the high efficiency of CO2 utilization and conversion is a hot topic and has attracted significant interest. Using systematic density functional theory (DFT) calculations, the stability and catalytic performance of TM-N3-C catalysts are determined by the element of the metal site and influenced by the local environment around TM atoms during CO2RR, which is mainly attributed to tailoring the electronic structure of the active center and its coordinated atoms. The influence of inherent features of the catalyst on properties was clarified. It is worth noting that an intrinsic descriptor (Ψ) of activity and selectivity for CO2-to-CH4 was assembled by inherent characteristics of electrocatalysts, such as the number of valence electrons (V), electronegativity (χ), and Hirshfeld charges (Q); the elevation altitude (H) from TM center to N3-C substrate; average bond length (d) of the TM atom and the nearest neighbor atoms; and metal-coordinated number (N). The volcano-shaped physical curves were established between Ψ and the limiting potential, and three promising TM-N3-C (Ru-II, Rh-II, and Pd-II) with moderate VM, QM, d, and H, and larger χM are distributed close to the summit of the volcano curve. This study is meaningful for understanding the mechanism of electrocatalytic CO2 reduction and the design of efficient electrocatalysts for CO2RR.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

The intrinsic activity descriptor of TM-N3-C single-atom catalysts for electrochemical CO2 reduction: a DFT study

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