Browsing Preprints Collection by Issue Date

Now showing items 1-7 of 7

What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)

Nair, Aathira; Joshi, Kavita (2022-12-26)
Alkaline earth metal alloys of Cu for enhanced catalytic activity toward CO2 hydrogenation

Thakkar, Kavita; Joshi, Kavita (2022-12-27)

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 ...
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems

Mehta, Shweta (Wiley VCH, 2023-01-02)

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 ...
Solid state hydrogen storage: decoding the path through machine learning

Verma, Ashwini; Wilson, Nikhil; Joshi, Kavita (2023-04-22)

We present a machine learning (ML) framework HEART (HydrogEn storAge propeRty predicTor) for identifying suitable families of metal alloys for hydro- gen storage under ambient conditions. Our framework includes two ML ...
Boosting hydrogen production at room temperature by synergizing theory and experimentation

Thakkar, Kavita; Bajpai, Abhinav; Kumar, Sushant; Joshi, Kavita (2024)
From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions

Mehta, Shweta; Kasabe, Mirabai; Umbarkar, Shubhangi; Joshi, Kavita (2024)
HyStor: an experimental database of hydrogen storage properties for various metal alloy classes

Wilson, Nikhil; Verma, Ashwini; Maharana, Piyush Ranjan; Sahoo, Ameeya Bhusan; Joshi, Kavita (2024)

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