High-Throughput Screening of Nitrogen Reduction Reaction on Single Atom@1T'-MoS2
Pengwei Zhao, Haozhi Wang, Zhong Huang, Binbin Fan, Yuan Liu, Zexiang Yin, Yang Wang, Xuerong Zheng, Yida Deng, Xiaobin Fan, Xiaobin Fan
Topics & Concepts
Molybdenum disulfideCatalysisTransition metalElectrochemistryMonolayerMolybdenumAtom (system on chip)Density functional theoryGibbs free energyChemistrySelectivityMaterials sciencePhysical chemistryInorganic chemistryNanotechnologyComputational chemistryElectrodePhysicsComputer scienceEmbedded systemBiochemistryQuantum mechanicsMetallurgyAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesHydrogen Storage and Materials