تصفح Center for Advanced Materials Research حسب الموضوع "Density functional theory"
السجلات المعروضة 1 -- 4 من 4
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Computational characterization of nitrogen-doped carbon nanotube functionalized by Fe adatom and Fe substituent for oxygen reduction reaction
( Elsevier B.V. , 2019 , Article)Herein we investigated how Fe-coordinated, N-doped carbon nanotubes (CNT) enhance oxygen reduction reaction (ORR) activity by comparatively studying CNT with different pyridinic and graphitic nitrogen ratios, “Fe-CNT-PA” ... -
Computational density functional theory study on the selective conversion of CO2 to formate on homogeneously and heterogeneously mixed CuFeO2 and CuO surfaces
( Elsevier B.V. , 2019 , Article)This study examines the reaction pathways for the selective conversion of CO2 to formate on the surface of mixed CuFeO2 and CuO (CFO) by employing density functional theory (DFT) calculation of the reaction energy and ... -
Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO2 conversion: A DFT study
( Elsevier , 2020 , Article)Many researches on CO2 adsorption using carbon nanotubes (CNTs) have been actively studied, but experimental and theoretical studies on CO2 conversion are still in demand. In particular, the effect of CNT wall thickness ... -
Graphene-based catalysts for carbon monoxide oxidation: Experimental and theoretical insights
( Elsevier , 2023 , Article)Graphene-based catalysts are important in various applications ranging from hydrogen production to fuel cells and gas conversion reactions, due to their high surface area, low density, great mechanical properties, and rich ...