Effects of support and oxygen vacancies on the energetics of NiO reduction with H<sub>2</sub> for the chemical looping combustion (CLC) reaction; a DFT study
Negar Manafi Rasi, Alexander S. Hyla, Sathish Ponnurangam, Nader Mahinpey
Abstract
and a geometric effect due to O vacancy creation. The synergetic effect of the support on the OC reactions at the atomic level reported here can pave the path to differentiate the electronic and geometric effects and establish the knowledge for the rational design of OC and support systems.
Topics & Concepts
EnergeticsChemical looping combustionNon-blocking I/OOxygen reduction reactionOxygenChemistryCombustionDensity functional theoryReduction (mathematics)Computational chemistryInorganic chemistryPhysical chemistryThermodynamicsOrganic chemistryCatalysisElectrodeGeometryMathematicsElectrochemistryPhysicsChemical Looping and Thermochemical ProcessesCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions