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Using a first principles approach, we studied the hydrogen evolution reactionactivity of newly synthesized biphenylene and B, N, P decorated biphenylenesheet. hydrogen evolution reaction activity of pristine biphenylene sheet isnot encouraging, as it is similar to pristine graphene. The Gibbs free energyand overpotential of P(N) doped on biphenylene sheet are 0.022 (-0.092) eV and22 (92) mV, respectively. The reported Gibbs free energy and overpotential ofPt are 0.9 eV and 90 mV. Hence doping of P(N) atom on top of biphenylene sheetimproves hydrogen evolution reaction activity much better (near to) Pt metal.We analyzed the adsorption mechanism of dopants (B, N, P) and hydrogen withBader charge analysis and density of states analysis. P and N-decoration onbiphenylene sheet change its electronic structure so that one obtains improvedhydrogen evolution reaction activity for P and N-doped biphenylene sheet.Furthermore, the stability of N, P decorated biphenylene at room temperaturewith ab initio molecular dynamics and formation energy near that of biphenyleneindicate experimental feasibility. We have compared all our best hydrogenevolution reaction activity results in the reaction coordinate and volcanoplots of pristine, B, N, and P-doped BPh sheets. They indicate that P-dopedbiphenylene is a metal-free, powerful catalyst for hydrogen evolution reactionactivities.

Improving Hydrogen evolution catalytic activity of 2D carbon allotrope Biphenylene with B, N, P doping: Density Functional Theory Investigations