Adsorption mechanism of NH<sub>3</sub>, NO, and O<sub>2</sub> molecules over the Fe<sub>x</sub>O<sub>y</sub>/AC catalyst surface: a DFT-D3 study
Chaoyue Xie, Yunlan Sun, Baozhong Zhu, Weiyi Song, Minggao Xu
Abstract
The surface model of the Fe<sub>x</sub>O<sub>y</sub>/AC catalyst was constructed and the adsorption mechanism of gas molecules on its surface was revealed.
Topics & Concepts
ChemistryAdsorptionCatalysisMoleculePhysical chemistrySurface (topology)Inorganic chemistryCrystallographyOrganic chemistryGeometryMathematicsCatalytic Processes in Materials ScienceNanomaterials for catalytic reactionsAmmonia Synthesis and Nitrogen Reduction