DFT study of the defective carbon materials with vacancy and heteroatom as catalyst for NRR
Anmin Liu, Yanan Yang, Dezhen Kong, Xuefeng Ren, Mengfan Gao, Xingyou Liang, Qiyue Yang, Jiale Zhang, Liguo Gao, Tingli Ma
Topics & Concepts
HeteroatomGrapheneVacancy defectDensity functional theoryCarbon fibersReactivity (psychology)CatalysisAmmoniaMaterials scienceDopingNanotechnologyComputational chemistryChemistryOrganic chemistryCrystallographyOptoelectronicsComposite materialComposite numberAlternative medicineRing (chemistry)MedicinePathologyAmmonia Synthesis and Nitrogen ReductionHydrogen Storage and MaterialsCatalytic Processes in Materials Science