Theoretical Insights into the Limitation of Photocatalytic Overall Water Splitting Performance of VIA Group Elements Doped Polymeric Carbon Nitride: A Density Functional Theory Calculation Predicting Solar?to?Hydrogen Efficiency

Polymeric carbon nitride (p-C3N4) is thermodynamically feasible for photocatalytic overall water splitting. Element doping proved effective in enhancing the performance of p-C3N4. The effect usually interpreted from angle electronic structures by first-principles density functional theory (DFT) calculations. However, information on insufficient understanding and predicting ultimate criterion solar-to-hydrogen (STH) efficiency. Herein, a DFT calculation method provided to investigate predict STH VIA group elements doped p-C3N4 calculating efficiencies both light absorption carrier utilization. Particularly, significant efforts are made calculate energy barriers surface hydrogen evolution reaction (HER) oxygen (OER) determine utilization Moreover, chemisorption energies reactant intermediates calculated quantify affinity HER OER surface. Among elements, discovered as most dopant promoting because oxygen-doped has lowest largest absorption. results highlight importance properties efficient