Publications
A complete, year-wise list of my publications is available through my Google Scholar profile. Here, publications are organized by project.
Metal–sulfur battery
1.
Unified Thermodynamic and Kinetic Criteria for Screening 2D Anchoring Materials in
Li–S, Na–S, and K–S Batteries
doi.org/10.1021/acsaem.6c01049
2.
Regulating Polysulfide Conversion on Fe-Nₓ Single-Atom Catalysts Supported on
Graphitic Carbon Nitride Revealed by Semi-In Situ XPS of Li-S Batteries (submitted)
Material modeling
3.
2D BN-Biphenylene: Structure Stability and Properties Tunability with DFT Perspective
doi.org/10.1039/D3CP00776F
4.
Modeling and Tuning the Electronic, Mechanical and Optical Properties of a Recently
Synthesized 2D Polyaramid: A First Principles Study
doi.org/10.1039/D4CP02027H
Hydrogen production
5.
Improving Hydrogen Evolution Catalytic Activity of 2D Carbon Allotrope Biphenylene with
B, N, P Doping: Density Functional Theory Investigations
doi.org/10.1016/j.ijhydene.2023.08.359
Hydrogen storage
6.
Highly Efficient Hydrogen Storage of Sc Decorated Biphenylene Monolayer near
Ambient-Temperature: An Ab-Initio Simulations
doi.org/10.1039/D2SE01351G
7.
High Capacity Hydrogen Storage on Zirconium Decorated γ-Graphyne: A Systematic
First-Principles Study
doi.org/10.1016/j.ijhydene.2022.07.062
8.
An Ab-Initio Study of the Y Decorated 2D Holey Graphyne for Hydrogen Storage Application
doi.org/10.1088/1361-6528/ac7cf6
9.
Superior Hydrogen Storage Capacity of Vanadium Decorated Biphenylene (Bi+V): A DFT Study
doi.org/10.1016/j.ijhydene.2023.04.033