02245nas a2200205 4500008004100000022001400041245022100055210006900276260000900345300001400354490000600368520142800374100002401802700001801826700002301844700002301867700001801890700000501908856012601913 2020 eng d a2516-023000aExperimental and theoretical investigations of the effect of heteroatom-doped carbon microsphere supports on the stability and storage capacity of nano-Co3O4 conversion anodes for application in lithium-ion batteries0 aExperimental and theoretical investigations of the effect of het cJUL  a2914-29240 v23 a

Conversion-type anode materials have been intensely studied for application in Li-ion batteries (LIBs) due to their potentially higher capacities than current graphite-based anodes. This work reports the development of a high-capacity and stable anode from a nanocomposite of N and S co-doped carbon spheres (NSCSs) with Co3O4 (NSCS-Co3O4). A hydrothermal reaction of saccharose withl-cysteine was carried out, followed by its carbonization. CSs when used as supports for conversion-type materials provide efficient electron/ion transfer channels, enhancing the overall electrochemical performance of the electrodes. Additionally, the heteroatoms doped in a carbon matrix alter the electronic properties, often increasing the reactivity of the carbon surface, and they are reported to be effective for anchoring metal oxide nanoparticles. Consequently, the NSCS-Co3O4 nanocomposites developed in this work exhibit enhanced and stable reversible specific capacity over several cycles. Stable cycling behavior was observed at 1 A g(-1)with 1285 mA h g(-1) of specific capacity retained after 350 cycles along with more than 99% of coulombic efficiency. This material shows excellent rate capability with a specific capacity of 745 mA h g(-1) retained even at a high current density of 5 A g(-1). Detailed DFT-based calculations revealed the role of doped supports in controlling the volume expansion upon lithiation.

1 aDwivedi, Pravin, K.1 aNair, Aathira1 aMehare, Rupali, S.1 aChaturvedi, Vikash1 aJoshi, Kavita1 a uhttps://library.ncl.res.in/content/experimental-and-theoretical-investigations-effect-heteroatom-doped-carbon-microsphere01605nas a2200217 4500008004100000022001400041245009500055210006900150260000800219300001100227490000800238520091100246653000801157653002601165653001301191653002101204653000801225100001801233700001801251856011801269 2023 eng d a0039-602800aElectronic fingerprints for diverse interactions of methanol with various Zn-based systems0 aElectronic fingerprints for diverse interactions of methanol wit cOCT a1223500 v7363 a

We have investigated various Zn-based catalysts for their interaction with methanol (MeOH). MeOH is one of the most critical molecules being studied extensively, and Zn-based catalysts are widely used in many industrially relevant reactions involving MeOH. We note that the same element (Zn and O, in the present study) exhibits different catalytic activity in different environments. The changing environment is captured in the underlying electronic structure of the catalysts. In the present work, we compared the electronic structure of Zn-based systems, i.e., ZnAl2O4 and ZnO along with oxygen preadsorbed Zn (O-Zn) and metallic Zn. We demonstrate the one-to-one correlation between the pDOS of the bare facet and the outcome of that facet's interaction (i.e. either adsorption or dissociation of MeOH) with MeOH. These findings would pave the way towards the in-silico design of catalysts.

10aDFT10aElectronic properties10aMethanol10aZn-based systems10aZnO1 aMehta, Shweta1 aJoshi, Kavita uhttps://library.ncl.res.in/content/electronic-fingerprints-diverse-interactions-methanol-various-zn-based-systems01865nas a2200193 4500008004100000022001400041245010100055210006900156260000900225490000800234520121600242653002201458653000801480653001001488653001001498100002001508700001801528856012501546 2024 eng d a2468-823100aExploring the catalytic potential of Mg-Cu alloys for enhanced activity toward CO2 hydrogenation0 aExploring the catalytic potential of MgCu alloys for enhanced ac cMAR 0 v5563 a

CO2, a well-known greenhouse gas, is a potential raw material that can produce various chemicals. Dissociation of CO2 to CO or hydrogenation to formate (HCOO*) or carboxyl (COOH*) intermediate is crucial in determining the reaction pathway for CO2 conversion. In this work, we demonstrate that alloys of Mg-Cu exhibit greater activity toward activation and hydrogenation of CO2 than transition metal alloys reported so far. Two different compositions of Mg-Cu, namely Mg2Cu and MgCu2, have been studied using periodic Density Functional Theory (DFT). Our investigations reveal that CO2 chemisorbs on both intermetallic alloys. Coadsorption of CO2 with H2O leads to the spontaneous formation of COOH* over Mg2Cu(224), whereas a negligible barrier (0.04 eV) is observed for MgCu2(311). HCOO* formation has a barrier of 0.34 eV and 0.42 eV on Mg2Cu(224) and MgCu2(311), respectively. Dissociation of CO2 to CO is kinetically unfavourable on both compositions of Mg-Cu. We provide a rationale for the observed activity by analyzing the electronic structure. Notably, the spontaneous hydrogenation of CO2 makes earth -abundant metals suitable candidates for alloying that await experimental verification.

10aCO2 hydrogenation10aDFT10aMg2Cu10aMgCu21 aThakkar, Kavita1 aJoshi, Kavita uhttps://library.ncl.res.in/content/exploring-catalytic-potential-mg-cu-alloys-enhanced-activity-toward-co2-hydrogenation