An effective descriptor for identifying the electrocatalytic activity and selectivity of bilayer carbon-based heterojunction catalysts

Yang, Lei; Fan, Jiake; Zhu, Weihua

doi:10.1016/j.carbon.2024.119006

Carbon

2024

DOI: 10.1016/j.carbon.2024.119006

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An effective descriptor for identifying the electrocatalytic activity and selectivity of bilayer carbon-based heterojunction catalysts

Lei Yang,

Jiake Fan,

Weihua Zhu

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Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study

Fan,

Yang,

et al. 2024

Catalysts

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To quickly and efficiently screen catalytic materials with both activity and selectivity for the nitric oxide reduction reaction (NORR), we adopted a strategy that considers the activity of the side reaction hydrogen evolution reaction (HER) first. It can be seen that Fe3(THT)2 (THT = triphenylene-2,3,6,7,10,11-hexathiol) has extremely excellent HER activity, with a Gibbs free energy change (ΔG) of 0.007 eV. Based on the relationship between ΔG and theoretical exchange current density, all TM3(THT)2 can be divided into two regions: one is the absolute values of ΔG greater than 1 eV, the other is the absolute values of ΔG greater than 0 eV and less than 1eV. Obviously, the candidates with the absolute values of ΔG greater than 1 eV have poor HER performance, but this precisely provides the possibility of obtaining NORR catalytic materials with both excellent selectivity and activity. Subsequent calculation results show that the maximum ΔG change of the rate-determining step of Ta3(THT)2 is unexpectedly only 0.05 eV. Therefore, Ta3(THT)2 may be regarded as the NORR catalytic material with both excellent performance and selectivity. Based on the electron transfer and partial density of states (PDOS) analysis, it can be seen that Ta plays a crucial role in the activation stage of NO. The approach that considers the activity of the side reaction HER first may provide a new idea for rapidly screening highly selective and active NORR catalysts.

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Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study

Fan,

Yang,

et al. 2024

Catalysts

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An effective descriptor for identifying the electrocatalytic activity and selectivity of bilayer carbon-based heterojunction catalysts

Cited by 1 publication

References 44 publications

Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study

Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study

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