29 citations · 78 across the 5 of their papers we have counts for
6 papers · 1 filter
First-Principles Study of I and CHI Adsorption on Transition Metal Decorated 2D-Material substrates : Insights from Electronic Structure and Reaction Kinetics
M. Meena, P. Anees
Radioactive iodine species, particularly I and CHI, pose significant environmental and technological hazards owing to their high volatility, chemical stability, and relativ…
Strain Engineering of 2D-C3N5 Monolayer and its Application in Overall Water-Splitting: A Hybrid Density Functional Study
Shakti Singh, P. Anees, Sharat Chandra +1
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3…
Anomalous Lattice Thermal Conductivity in Rocksalt IIA-VIA Compounds
S. C. Rakesh Roshan, N. Yedukondalu, Rajmohan Muthaiah +6
Materials with an intrinsic (ultra)low lattice thermal conductivity (k) are critically important for the development of efficient energy conversion devices. In the present work…
Enhanced adsorption of Xe and Kr on boron doped graphene sheet decorated with transition metals (Fe, Ni, Cu and Zn)
P. Anees
Efficient adsorption and segregation of Xe & Kr gases is of high importance in commercial as well as nuclear industries. Systematic ab initio calculations reveal that transition me…
Delineating the role of ripples on thermal expansion of honeycomb materials:graphene, 2D-h-BN and monolayer(ML)-MoS2
P. Anees, M. C. Valsakumar, B. K. Panigrahi
We delineated the role of thermally excited ripples on thermal expansion properties of 2D honeycomb materials (free-standing graphene, 2D h-BN, and ML-MoS2), by explicitly carrying…
Phase stability and lattice dynamics of ammonium azide under hydrostatic compression
N. Yedukondalu, G. Vaitheeswaran, P. Anees +1
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculation…