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 Rasi, Sathish Ponnurangam, Nader Mahinpey
Topics & Concepts
Non-blocking I/OReactivity (psychology)Vacancy defectRedistribution (election)Density functional theoryHydrogenCatalysisOxygenOxideChemical physicsChemistryMaterials scienceMetalInorganic chemistryComputational chemistryCrystallographyMedicineLawPathologyOrganic chemistryPoliticsAlternative medicineBiochemistryPolitical scienceZnO doping and propertiesCatalytic Processes in Materials ScienceTransition Metal Oxide Nanomaterials