01248nas a2200229 4500008004100000022001400041245008600055210006900141260007100210300001400281490000700295520042100302653001900723653001400742653003000756653002400786100002400810700002500834700002400859700001800883856011700901 2012 eng d a0897-475600aDisordered brownmillerite Ba2InCeO5+delta with enhanced oxygen reduction activity0 aDisordered brownmillerite Ba2InCeO5delta with enhanced oxygen re a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcJUL a2823-28280 v243 a

A disordered brownmillerite, Ba2InCeO5+delta, with slight tetragonal distortion from ideal cubic perovskite is synthesized and its oxygen reduction reactivity tested. The material displayed oxygen reduction behavior in alkaline solution comparable to that of standard 40 wt % Pt/C catalyst and attractive activity characteristics which renders it a potential system for low temperature fuel cell applications.

10abrownmillerite10afuel cell10aoxygen reduction reaction10aRietveld refinement1 aJijil, Chamundi, P.1 aUnni, SreeKuttan, M.1 aSreekumar, Kurungot1 aDevi, Nandini uhttps://library.ncl.res.in/content/disordered-brownmillerite-ba2inceo5delta-enhanced-oxygen-reduction-activity-001526nas a2200217 4500008004100000022001400041245010800055210006900163520072400232653002100956653001500977653003400992653002901026653001801055100002601073700001801099700002501117700001801142700002101160856012701181 2019 eng d a1867-388000aDescriptors to predict dye-sensitized semiconductor based photocatalyst for hydrogen evolution reaction0 aDescriptors to predict dyesensitized semiconductor based photoca3 a

Discovering efficient photocatalysts for hydrogen production from water splitting is highly desirable. Computational studies can help in rational designing of such catalysts through high throughput screening of materials. However, for that purpose one needs to identify descriptors that not only connects material properties with their functionality but are easy and inexpensive to compute. Using a combination of density functional theory based calculations and experiments we show two descriptors, namely, charge injection efficiency and electron hole separation, that can be used for in silico design of new and efficient dye-sensitized-semiconductor composites as catalysts for hydrogen evolution reaction.

10acharge injection10adescriptor10adye-sensitized semiconductors10aelectron-hole separation10aH-2 evolution1 aSappati, Subrahmanyam1 aGeorge, Leena1 aSwamy, Vincent, Paul1 aDevi, Nandini1 aGhosh, Prasenjit uhttps://library.ncl.res.in/content/descriptors-predict-dye-sensitized-semiconductor-based-photocatalyst-hydrogen-evolution02193nas a2200181 4500008004100000022001400041245015700055210006900212260000900281300001400290490000700304520149200311100002101803700002101824700001801845700001801863856013001881 2024 eng d a2044-475300aDeciphering the role of chemisorbed CO in CO2 methanation: kinetic and mechanistic investigation over monometallic (Ru) and bimetallic (Ru-Ni) catalysts0 aDeciphering the role of chemisorbed CO in CO2 methanation kineti cDEC  a7124-71330 v143 a

Supported metal catalysts have made prominent contributions to CO2 mitigation through conversion into useful chemicals. However, intermediates and mechanisms involved in this process remain ambiguous. Herein, we present the kinetics, mechanistic route and impact of chemisorbed CO in CO2 methanation on Ru/gamma-Al2O3 and Ru-Ni/gamma-Al2O3 catalysts. Both the catalysts show minimal variation in adsorbed species on changing the duration of reduction, as confirmed through in situ IR spectroscopy. A notable observation is that the adsorbed CO exhibits a red shift at a longer reduction time and a more reactive nature on the Ru/gamma-Al2O3 surface. Conversely, stable bridged CO mode is detected on Ru-Ni/gamma-Al2O3 under similar conditions, leading to catalyst poisoning in all instances. This indicates that pre-reduction duration does not have much effect on the surface but interference of CO has more effect at lower concentrations of reactant gases. In situ XRD analysis reveals limited changes in the metallic or mixed oxide species during these conditions. Reaction kinetic analysis showed that Ru-Ni/gamma-Al2O3 has better rate performance at higher concentrations of CO2, whereas Ru/gamma-Al2O3 exhibits better rate performance at lower concentrations. The activation energy was found to be 74.07 kJ per mole for Ru/gamma-Al2O3 and 89.38 kJ per mole for Ru-Ni/gamma-Al2O3. The turnover frequency (TOF) is directly proportional to the rate of formation of methane.

1 aDongapure, Pavan1 aTekawadia, Jyoti1 aNaidu, Satyam1 aDevi, Nandini uhttps://library.ncl.res.in/content/deciphering-role-chemisorbed-co-co2-methanation-kinetic-and-mechanistic-investigation-over