A review on adsorption of heavy metals from wastewater using carbon nanotube and graphene-based nanomaterials
DG Chandran, L Muruganandam, R Biswas - Environmental Science and …, 2023 - Springer
The rampant rise in world population, industrialization, and urbanization expedite the
contamination of water sources. The presence of the non-biodegradable character of heavy …
contamination of water sources. The presence of the non-biodegradable character of heavy …
A computational study of Na behavior on graphene
We present the first ab initio and molecular dynamics study of Na adsorption and diffusion
on ideal graphene that considers Na–Na interaction and dispersion forces. From density …
on ideal graphene that considers Na–Na interaction and dispersion forces. From density …
Effective polarization in pairwise potentials at the graphene–electrolyte interface
At the graphene–electrolyte interface, the polarizability of both the surface and the solution
plays a major role in defining the interfacial structure and dynamics of the ions. Current …
plays a major role in defining the interfacial structure and dynamics of the ions. Current …
Electronic and transport properties of epitaxial graphene on SiC and 3C-SiC/Si: a review
A Pradeepkumar, DK Gaskill, F Iacopi - Applied Sciences, 2020 - mdpi.com
The electronic and transport properties of epitaxial graphene are dominated by the
interactions the material makes with its surroundings. Based on the transport properties of …
interactions the material makes with its surroundings. Based on the transport properties of …
Adsorption and formation of small Na clusters on pristine and double-vacancy graphene for anodes of Na-ion batteries
Z Liang, X Fan, W Zheng, DJ Singh - ACS applied materials & …, 2017 - ACS Publications
Layered carbon is a likely anode material for Na-ion batteries (NIBs). Graphitic carbon has a
low capacity of approximately 35 (mA h)/g due to the formation of NaC64. Using first …
low capacity of approximately 35 (mA h)/g due to the formation of NaC64. Using first …
A DFT study of volatile organic compounds adsorption on transition metal deposited graphene
Recently, elevated global emission of volatile organic compounds (VOCs) was associated to
the acceleration and increasing severity of climate change worldwide. In this work, we …
the acceleration and increasing severity of climate change worldwide. In this work, we …
Modulating electron sharing in ion-π-receptors via substitution and external electric field: A route toward bond strengthening
M Novák, C Foroutan-Nejad… - Journal of Chemical Theory …, 2016 - ACS Publications
Substituted coronenes, a family of ion-π receptors whose ion-affinities can be explained
exclusively neither via ion-quadrupole nor induction/polarization mechanisms, are studied …
exclusively neither via ion-quadrupole nor induction/polarization mechanisms, are studied …
Influence of the adsorption of toxic agents on the optical and electronic properties of B 12 N 12 fullerene in the presence and absence of an external electric field
A Soltani, M Ramezanitaghartapeh, MB Javan… - New Journal of …, 2020 - pubs.rsc.org
The interaction energies and optoelectronic properties, in the presence and absence of an
electric field, have been studied for the interaction of B12N12 with the toxic agents sarin (SF) …
electric field, have been studied for the interaction of B12N12 with the toxic agents sarin (SF) …
Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet
S Sangavi, N Santhanamoorthi, S Vijayakumar - Molecular Physics, 2019 - Taylor & Francis
The graphene-based materials along with the adsorption of alkali metal ions are suitable for
energy conversion and storage applications. Hence in the present work, we have …
energy conversion and storage applications. Hence in the present work, we have …
Phosphorene and graphene flakes under the effect of external electric field as an anode material for high-performance lithium-ion batteries: A first-principles study
A new phenomenon, ie the improvement of the adsorption energy and the diffusion of Li ion
in a phosphorene monolayer under the effect of perpendicular external electric field (EEF) …
in a phosphorene monolayer under the effect of perpendicular external electric field (EEF) …