High-throughput screening of highly efficient Cu-based dual-atom catalysts to promote nitrate electroreduction for ammonia synthesis: A computational study
Tiantian Zhao, Meiqi Yang, Yuting Sun, Zhongxu Wang, Qinghai Cai, Jingxiang Zhao, Jingxiang Zhao
Topics & Concepts
CatalysisAmmoniaBoron nitrideNitrateLimitingDensity functional theoryBoronVacancy defectAmmonia productionChemistryDual (grammatical number)Atom (system on chip)Combinatorial chemistryMaterials scienceInorganic chemistryComputational chemistryNanotechnologyComputer scienceOrganic chemistryCrystallographyMechanical engineeringEngineeringLiteratureArtEmbedded systemAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesNanomaterials for catalytic reactions