High-throughput screening of single metal atom anchored on N-doped boron phosphide for N<sub>2</sub> reduction
Yibo Chen, Xinyu Zhang, Jiaqian Qin, Riping Liu
Abstract
We systematically investigated the potential of MN 3 -BP candidates as efficient NRR catalysts by high-throughput DFT screening, revealing that MoN 3 -BP possesses good selectivity and, satisfactorily, an ultralow limiting potential of −0.25 V.
Topics & Concepts
SelectivityPhosphideThroughputLimitingCatalysisBoronAtom (system on chip)High-throughput screeningMetalReduction (mathematics)Materials scienceDopingInorganic chemistryNanotechnologyChemistryOptoelectronicsComputer scienceOrganic chemistryMetallurgyGeometryEmbedded systemMechanical engineeringMathematicsEngineeringBiochemistryWirelessTelecommunicationsAmmonia Synthesis and Nitrogen ReductionMXene and MAX Phase MaterialsHydrogen Storage and Materials