• Structural and Electronic Descriptor
  • Ring Type and ? Electron Occupancy
  • Electronic Descriptor for Nano-Metal Alloy Catalyst
  • Screening of Dopant
  • BN-60: A Catalyst
  • Monolayer vs. Thin Film of SiC
  • Activity and Catalytic de-poisoning
  • Spillover Mechanism: h-BN
  • Donation & Back Donation
  • Surface Magnetism
  • Inverse Catalyst
Structural and Electronic Descriptor1 Ring Type and ? Electron Occupancy2 Electronic Descriptor for Nano-Metal Alloy Catalyst3 Screening of Dopant 4 BN-60: A Catalyst5 Monolayer vs. Thin Film of SiC6 Activity and Catalytic de-poisoning7 Descriptor 8 Donation & Back Donation 9 Surface Magnetism10 Surface Magnetism11
Research Interest

First-Principles Based Study:
• Oxygen Reduction Reaction, Oxygen Evolution Reaction, Metal-Free catalyst
• Descriptors
• Property Package
• CO oxidation, CO2 reduction
• Two dimensional Materials
• Solar Absorber Layer Materials

Supercomputer Center

SRM University has setup a supercomputer center for catering to intensive computational tasks in numerous research areas, which would essentially be spearheaded by the SRM Research Institute. Supercomputer center is currently equipped ...

Short Term Goals

• Origin of Graphene based catalyst.
• Metal Free Catalyst comparable to Noble metal catalyst.
• Hydrogen Storage-Desorption.
• CO/CO2 capturing/conversion material
• Study of CZTS/Se using...


Group Abstract

In recent years, first-principles based simulations can provide a faster and cost effective way to screenmaterials and to predict their relative performance. In reality, to test each and every material by the experimentalists generally needshuge resources, funding and of course, a lot of time. The first-principles based calculations can predict new materials for different applications andcan alsoprovide a robust theory behind different experimental observations. Our group is primarily focusing on first-principles based investigation of “low dimensional and Pt-free materials as catalysts for CO oxidation, Oxygen reduction reaction (ORR) and CO2 conversion”, “materials for hydrogen storage”, “electrode materials for ion-Batteries”...

Recent Work

Characteristic features of the d-band in electronic structure of transition metals have been quite effective as descriptors of their catalytic activity towards oxygen reduction reaction (ORR). With the promise of graphene-based materials to replace precious metal catalysts, descriptors of their chemical activity are much needed. Here, we propose a site-specific electronic descriptor based on the pz (π) orbital occupancy and its..

Latest news & events

Organizing Asian Consortium on Computational Materials Science Theme Meeting on First Principles Analysis & Experiment: Role in Energy Research, on 22-24 September 2016. Selected peer reviewed articles presented in the conference will be published in the special issue, "ACCMS TM Energy Research" of Applied Surface Science. Impact Factor: 3.15 as of 2015, supported by Elsevier.

Research Project

Mechanistic of CO oxidation on metal free catalyst and property package, Department of Science and Technology (SERB) under Extramural Research Funding (individual centric): PI: Dr. Ranjit Thapa and Co-PI: Bhalchandra A.Kakade..

Recent Publication

First-principles identification of structural and electronic descriptors for graphene based catalysts, S. Sinthika, U. V. Waghmare* and Ranjit Thapa*, Small, 2017 *Corresponding Author IF: 8.643.