Structure-driven tuning of catalytic properties of core–shell nanostructures
Ilya V. Chepkasov,
Aleksandra D. Radina,
Alexander G. Kvashnin
Abstract:The annual increase in demand for renewable energy is driving the development of catalysis-based technologies that generate, store, and convert clean energy by splitting and forming chemical bonds. Thanks to...
“…The direction and magnitude of the charge transfer can be attributed to the smaller work function of tungsten compared to boron 62 . A similar effect was observed for other bicomponent systems with different work functions of constituent elements 63 – 67 . Figure 3 Integrated charge distribution along z-axis for considered ( a ) B-(010) and ( b ) W-(101) surfaces with adsorbed O 2 molecule, and ( c , d ) with adsorbed CO molecule.…”
Most modern catalysts are based on precious metals and rear-earth elements, making some of organic synthesis reactions economically insolvent. Density functional theory calculations are used here to describe several differently oriented surfaces of the higher tungsten boride WB5-x, together with their catalytic activity for the CO oxidation reaction. Based on our findings, WB5-x appears to be an efficient alternative catalyst for CO oxidation. Calculated surface energies allow the use of the Wulff construction to determine the equilibrium shape of WB5-x particles. It is found that the (010) and (101) facets terminated by boron and tungsten, respectively, are the most exposed surfaces for which the adsorption of different gaseous agents (CO, CO2, H2, N2, O2, NO, NO2, H2O, NH3, SO2) is evaluated to reveal promising prospects for applications. CO oxidation on B-rich (010) and W-rich (101) surfaces is further investigated by analyzing the charge redistribution during the adsorption of CO and O2 molecules. It is found that CO oxidation has relatively low energy barriers. The implications of the present results, the effects of WB5-x on CO oxidation and potential application in the automotive, chemical, and mining industries are discussed.
“…The direction and magnitude of the charge transfer can be attributed to the smaller work function of tungsten compared to boron 62 . A similar effect was observed for other bicomponent systems with different work functions of constituent elements 63 – 67 . Figure 3 Integrated charge distribution along z-axis for considered ( a ) B-(010) and ( b ) W-(101) surfaces with adsorbed O 2 molecule, and ( c , d ) with adsorbed CO molecule.…”
Most modern catalysts are based on precious metals and rear-earth elements, making some of organic synthesis reactions economically insolvent. Density functional theory calculations are used here to describe several differently oriented surfaces of the higher tungsten boride WB5-x, together with their catalytic activity for the CO oxidation reaction. Based on our findings, WB5-x appears to be an efficient alternative catalyst for CO oxidation. Calculated surface energies allow the use of the Wulff construction to determine the equilibrium shape of WB5-x particles. It is found that the (010) and (101) facets terminated by boron and tungsten, respectively, are the most exposed surfaces for which the adsorption of different gaseous agents (CO, CO2, H2, N2, O2, NO, NO2, H2O, NH3, SO2) is evaluated to reveal promising prospects for applications. CO oxidation on B-rich (010) and W-rich (101) surfaces is further investigated by analyzing the charge redistribution during the adsorption of CO and O2 molecules. It is found that CO oxidation has relatively low energy barriers. The implications of the present results, the effects of WB5-x on CO oxidation and potential application in the automotive, chemical, and mining industries are discussed.
The present review focuses on the properties, preparation, and biological applications of core@shell nanocrystals based on quantum dots and noble metal.
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