In this work, we propose a mixed metal oxide as a catalyst and demonstrate it’s ability to not only activate the MeOH molecule upon adsorption but also dissociate OeH and one of it’s CeH bonds. MeOH activation is compared ...
Dwivedi, Pravin K.; Nair, Aathira; Mehare, Rupali S.; Chaturvedi, Vikash; Joshi, Kavita; Shelke, Manjusha V.(Royal Society of Chemistry, 2023-01-02)
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 ...
Increasing demand of ethylene oxide and the cost of versatile chemical ethene has been a driving force for understanding mechanism of epoxidation to develop highly selective catalytic process. Direct epoxidation is a ...
Bhati, Meema; Dhumala, Jignesh; Joshi, Kavita(Royal Society of Chemistry, 2023-01-02)
Methane has long captured the world's attention for being the simplest yet one of the most notorious hydrocarbons. Exploring its potential to be converted into value-added products has raised compelling interest. In the ...
This study reports the electropolymerization of novel keto functionalized octaethyl metal porphyrins (Zn2+ and Ni2+) in the presence of 4,40 -bipyridine (4,40-bpy) as a bridging nucleophile. The polymer films were characterized ...
Ethylene epoxide (EtO) is used as raw material for a broad range of products from pharmaceuticals and plastics to paints and adhesives. Although the reaction of ethylene interacting with preadsorbed oxygen on Ag surface ...
Methanol is an interesting and important molecule to study because of its potential to replace existing fuels. It is also a prominent hydrogen source which can be used to generate hydrogen in-situ. ZnO is widely used as ...
Kaware, Vaibhav; Joshi, Kavita(American Institute of Physics, 2023-01-02)
Putative global minima for Ga+ N clusters with size “N” ranging from 49 to 70 are found by employing the Kohn-Sham formulation of the density functional theory, and their evolution is described and discussed in detail. We ...
Susan, Anju; Joshi, Kavita(American Institute of Physics, 2023-01-02)
Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this ...
Spectral signatures in the terahertz (THz) frequency region are mainly due to bulk vibrations of the molecules. These resonances are highly sensitive to the relative position of atoms in a molecule as well as the crystal ...
In the present work, we have investigated the charge storage capacitive response and field emission behaviour of platinum (Pt) nanoparticles decorated on carbon nano onions (CNOs) and compared them with those of pristine ...
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 ...
Susan, Anju; Kibey, Aniruddha; Kaware, Vaibhav; Joshi, Kavita(American Institute of Physics, 2023-01-02)
We have investigated the correlation between the variation in the melting temperature and the growth pattern of small positively charged gallium clusters. Significant shift in the melting temperatures was observed for a ...
CO2, a well-known greenhouse gas, is a potential raw material used to produce
various chemicals. Dissociation of CO2 to CO or hydrogenation to formate (HCOO) or carboxyl (COOH) intermediate is crucial in determining the ...