Biphenylene for efficient electrochemical renewable energy conversion.

Excessive consumption of fossil fuels leads to increased CO₂ levels in the earth’s atmosphere, which is a serious environmental concern. In the past few decades, there has been an increasing demand to fabricate advanced electrocatalyst for renewable energy conversion. Biphenylene (BPH) has attracted lot of attention to explore as promising advanced electrocatalyst. BPH is metallic in nature with an n-type Dirac cone at/around 0.63 eV above the Fermi level. Like graphene, BPH is also inert to various catalytic processes like CO₂ reduction (CRR), N₂ reduction (NRR), hydrogen evolution reaction (HER) etc. In this talk, I will present various strategies like vacancy creation, heterovalent doping etc. which can help in better selectivity of efficient catalysts. When N₂ is captured on single vacancy, it prefers end-on over the side-on mode giving a binding energy of -2.590 eV. Creation of single vacancy defects unveils its better selectivity towards N₂, with acceptable energy barriers at the potential determining step. Copper decorated pristine- and defected-BPH at the preliminary stage indicates its possible application in CRR. This work brings new insights in understanding the defect/doping driven electrocatalytic mechanism in BPH, and facilitates a potential paradigm in designing carbon-based electrocatalysts.