Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 22(23), p. 12795-12806, 2021
DOI: 10.1039/d1cp00385b
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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
Journal article published in 2021 by
Negar Manafi Rasi,
Alexander S. Hyla 
,
Sathish Ponnurangam,
Nader Mahinpey
,
Sathish Ponnurangam,
Nader Mahinpey
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Abstract
Addition of TiO2 support to NiO oxygen carrier creates a lower energy pathway in the reduction reaction of NiO with H2. Creation of oxygen vacancy also lowers the energy pathway.