- Quantum Mechanics/Machine Learning Approach
- Catalyst: Theory
- Carbon and Boron Based Materials
Experience top of the world living and learning at SRM University-AP
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Email: admissions@srmap.edu.in
SRM University, Andhra Pradesh
Neerukonda, Mangalagiri Mandal, Guntur District, Mangalagiri, Andhra Pradesh 522240
The research works of Prof. Ranjit Thapa are primarily focused on first-principles investigation of materials for energy and environment. The important contributions are “Exchange mechanism for spillover of hydrogen” and “dehydrogenation of hydrogen”. The main contributions are: “Bond exchange spillover mechanism”, “electron doped 2D system as metal free catalyst”, “the origin of surface magnetism in graphene”, “Homonuclear boron bond at catalytic and active center”. Prof. Ranjit proposed Thin oxide overlayer (ex: MgO) on a metal surface, an inverse catalyst. The mystery behind the reactivity of doped defective graphene-based metal-free electrocatalysts is unveiled using density functional theory. The enhanced activity is linked to the π orbital occupation of active sites, the configuration of atomic oxygen (enolate and epoxy) on the graphene plane and to the localized π states in the case of defects. The π orbital occupation is identifying as “Descriptor” . Prof. Ranjit is currently interested in designing and developing of materials database for energy and environmental applications. He will use the method of machine learning using the DFT data from the developed database http://energymaterials.org:9000/
He published his research work in the journals such as PNAS (2022), Advanced Functional Materials (2022, 2015), ACS Nano (2022, 2021), Journal of Materials Chemistry A (2021, 2015, 2014); Applied Catalyst B: Environmental (2021), CARBON (2021, 2020, 2019); Journal of Power Sources (2020); Advanced Materials Technology (2019); SMALL (2018), Nano Energy (2018), ACS Applied Materials & Interface, (2016, 2015), ACS Catalysis, (2014), Nature Communications (2013).
SRM-Supercomputer Center: Faculty In-charge (2014-2019), takes part from scratch to establish the facility at SRM IST.
https://www.srmist.edu.in/hpcc/
SRM IST has setup a High Performance Computer Cluster (HPCC), called SRM-HPCC for catering to intensive computational tasks in numerous research areas, which would essentially be spearheaded by the SRM Research Institute. SRM-HPCC is currently based on 73 compute nodes (CN), A total of 1870 CPU cores with 16 TB RAM and Infiniband QLogic IB QDR 36 Port switch for interconnecting nodes are aimed at strengthening the computational capability of SRM IST in a large manner. The total servers are about 72 teraflop.
Title: Highly Stable Ruthenium Single-Atom Catalysts on Fe3O4/MWCNTs for Hydrogen Evolution Reaction
Investigators: Nagaraju D Dh, Shwetha K R, Shivanna M, Ranjit Thapa, Samadhan Kapse
Country of Filling: India
Indian Patent Application No – 202241006087, Journal Number: 23/2022
S.No. | Title | Sponsoring Agency and Officer Concerned | Period | Amount (In Lakhs) |
---|---|---|---|---|
1 | Dioxygen reduction using low dimensional materials in the energy generation/ storage device: first principles study, SB/FTP/PS028/2013 Role: PI |
YSS-DST-SERB | March 2014- March 2017 (Completed) |
14.04 |
2 | Development of Electrode Materials for High Energy Density Lithium ion Batteries and Computational Studies of Solar Absorber layers Role: Computational Part Investigator |
MNRE | May 2016- Sep 2019 (Completed) |
1117 |
3 | Mechanistic of CO Oxidation on Metal Free Catalyst and Property Package | EMR-SERB | August 2017-February 2021 | 35.45 |
4 | First principles identification of descriptor for carbon based catalyst Role- PI | YSS-BRNS | August 2018 – (ongoing) | 28.15 |
5 | Catalysts for CO2 Reduction to C2 Product: Descriptor to Database Role- PI | National Supercomputer Mission, DST-MeITy | March 2021 – March 2023 (ongoing) | 48.02 |
6 | Design Principle of Single-Atom Catalyst for Nitrogen Fixation over HER: Energy Parameter, Electronic Descriptor and Database Role- PI | Core Research Grant, Science and Engineering Research Board | March 2022 - March 2025 | 30.9 |