Computational screening of single transition-metal atoms anchored to g-C<sub>9</sub>N<sub>4</sub> as catalysts for N<sub>2</sub> reduction to NH<sub>3</sub>
Xuxin Kang, Junchao Huang, Xiangmei Duan
Abstract
monolayer is higher than the limiting potential of all four SACs, ensuring the feasibility of the experimental implementation. This work identifies efficient NRR catalysts and provides a feasible screening scheme.
Topics & Concepts
Transition metalCatalysisReduction (mathematics)Materials scienceCrystallographyChemistryPhysical chemistryMathematicsOrganic chemistryGeometryAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesHydrogen Storage and Materials