Optimizing the NRR activity of single and double boron atom catalysts using a suitable support: a first principles investigation
Anjumun Rasool, Insha Anis, Sajad A. Bhat, Manzoor Ahmad Dar
Abstract
exhibit excellent catalytic activity with very low limiting potentials of -0.67 and -0.36 V, respectively, while simultaneously suppressing the HER. Thus, the current work provides important insights to advance the design of transition-metal free catalysts for electrochemical nitrogen fixation from an electronic structure point of view.
Topics & Concepts
CatalysisBoronDensity functional theoryGrapheneChemistryBinding energyAtom (system on chip)Antibonding molecular orbitalTransition metalMaterials scienceCrystallographyComputational chemistryNanotechnologyAtomic orbitalAtomic physicsOrganic chemistryComputer scienceQuantum mechanicsEmbedded systemPhysicsElectronAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesMXene and MAX Phase Materials