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New frontiers in heterogeneous Hg0 oxidation by O2 over catalytic single-Fe site on boron-vacancy of h-BN: A density functional theory study

Haoyun Liu, Zhen Zhang, Qi Yuan, Yaming Zhou, Jing Liu, Hongmin Yang

2022Fuel20 citationsDOI

Topics & Concepts

BoronDensity functional theoryVacancy defectCatalysisChemistryMaterials scienceInorganic chemistryComputational chemistryChemical physicsPhysical chemistryCrystallographyOrganic chemistryMercury impact and mitigation studiesEnvironmental remediation with nanomaterials
New frontiers in heterogeneous Hg0 oxidation by O2 over catalytic single-Fe site on boron-vacancy of h-BN: A density functional theory study | Litcius