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First-principles investigations into the effect of oxygen vacancies on the enhanced reactivity of NiO via Bader charge and density of states analysis

Negar Manafi RasiDepartment of Chemical and Petroleum Engineering, Schulich School of Engineering, University of Calgary, Calgary, Alberta T2N 1N4, CanadaSathish PonnurangamDepartment of Chemical and Petroleum Engineering, Schulich School of Engineering, University of Calgary, Calgary, Alberta T2N 1N4, CanadaNader MahinpeyDepartment of Chemical and Petroleum Engineering, Schulich School of Engineering, University of Calgary, Calgary, Alberta T2N 1N4, Canada
2022en
ABI

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