5 papers
Transition Metal-Anchored Newly Synthesized Aza-Triphenylene Monolayer for Efficient Hydrogen Evolution Reaction: Insights from DFT
Soumendra Kumar Das, Jagannath Pradhan, Prasanjit Samal +2
First-principles calculations were employed to explore the hydrogen evolution reaction (HER) activity in two-dimensional aza-triphenylene monolayers functionalized with transition…
Strain-Driven Electronic and Catalytic Modulation of g-C3N4/GeS van der Waals heterostructure for Photocatalytic Water Splitting
Soumendra Kumar Das, Smruti Ranjan Parida, Tapas Kumbhakar +2
Photocatalytic water splitting offers a viable pathway for sustainable hydrogen production. In this study, first-principles density functional theory calculations were performed to…
Unraveling Lithium Storage and Defect-Modulated Transport in 2D Copper Boride: From First Principles to Machine-Learned Molecular Dynamics
Subhasis Sarkar, Rajnendra Singh, Brahmananda Chakraborty +1
In this work, we combine first-principles calculations, ab initio molecular dynamics (AIMD), and machine-learning-interatomic-potential molecular dynamics (MLIP-MD) to investigate…
First Principles study of Photocatalytic Water Splitting in BO Monolayer: Effect of Strain and Surface Functionalization
Soumendra Kumar Das, Smruti Ranjan Parida, Prasanjit Samal +2
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer…
Unraveling the Surface Stability and Chemical Reactivity of Aza-Triphenylene Monolayer under O and HO Exposure
Soumendra Kumar Das, Prasanjit Samal, Brahmananda Chakraborty +1
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applicatio…