High-Throughput computational screening of Single-atom embedded in defective BN nanotube for electrocatalytic nitrogen fixation
Shuaishuai Gao, Zuju Ma, Chengwei Xiao, Wei Du, Xueqin Sun, Qiaohong Li, Rongjian Sa, Chenghua Sun
Topics & Concepts
OverpotentialCatalysisDensity functional theoryElectron transferCarbon nanotubeChemistryRedoxMaterials scienceNanotechnologyPhotochemistryInorganic chemistryComputational chemistryElectrochemistryPhysical chemistryElectrodeOrganic chemistryAmmonia Synthesis and Nitrogen ReductionHydrogen Storage and MaterialsMXene and MAX Phase Materials