Insight into the d–p Orbital Hybridization of Ru and B Dispersed g-C3N4 Catalysts for Nitrogen Reduction Reaction,ChemCatChem

当前位置： X-MOL 学术 › ChemCatChem › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Insight into the d–p Orbital Hybridization of Ru and B Dispersed g-C3N4 Catalysts for Nitrogen Reduction Reaction
ChemCatChem ( IF 3.8 ) Pub Date : 2024-02-22 , DOI: 10.1002/cctc.202400034
Ji Zhang ₁ , Daojun Liu ₂ , Aimin Yu ₃ , Dongsheng Li ₄ , Songlin Zhou ₅ , Chenghua Sun ₆

Affiliation

The density functional theory calculations for the nitrogen reduction reaction show that the d-p orbital hybridization of Ru and B enhance catalytic activity with low NRR onset potential of −0.33 V and excellent competition to HER. Such improvement has mainly ascribed to the energy band regulation of non-metal to metal sites.

中文翻译：