• (sp2+sp3) based anode material: LIB's
  • BN-60: A Catalyst
  • Monolayer vs. Thin Film of SiC
  • Activity and Catalytic de-poisoning
  • Spillover Mechanism: h-BN
  • Inverse Catalyst
  • Peroxo vs. Superoxo
  • Descriptor
  • Graphene: Heteroatom Doping
  • Surface Magnetism
BN-60: A Catalyst1 Monolayer vs. Thin Film of SiC2 Activity and Catalytic de-poisoning3 Spillover Mechanism: h-BN4 Spillover Mechanism: h-SiC5 Inverse Catalyst6 Peroxo vs. Superoxo7 Descriptor 8 Graphene: Heteroatom Doping9 Surface Magnetism10
Research Interest

First-Principles Based Study:
• Oxygen Reduction Reaction, Metal-Free catalyst
• CO oxidation, CO2 capturing, Water splitting and Hydrogen storage

Computational Facilities

SRM University has setup a High Performance Computer Cluster (HPCC), for catering to intensive computational tasks in numerous research areas, which would essentially be .(Download Pdf)

Short Term Goals

• Origin of Graphene based catalyst.
• Metal Free Catalyst comparable to Noble metal catalyst.
• Hydrogen Storage-Desorption...


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

The unsuspecting role played by the nature of pz orbital was disclosed in our previous work. This was proven based on systematic electronic structure calculations. The pz projected band structure reveals clearly that the contribution of pz of active site after doping is higher. The presence of localized pz states influences the electron accepting and donating ..

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

Development of Electrode Materials for High Energy Density Lithium ion Batteries and Computational Studies of Solar Absorber layers, sanctioned by Ministry of New and Renewable Energy, Government of India.

Recent Publication

A. Rajkamal, E. Mathan Kumar, V. Kathirvel, Noejung Park, and Ranjit Thapa*, “Si doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study”, Scientific Reports, Accepted, 2016.