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Physical Chemistry

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Working Paper

Authors

Abstract

This work explores by DFT calculations the ability of oxidized phosphorene to simultaneously remove methylarsenicals from contaminated water sources via adsorption in solid phases.

Version notes

This is the version 1 of the main manuscript.

Content

Thumbnail image of V1 - Effective removal of water-soluble methylated arsenic contaminants with phosphorene oxide nanoflakes.pdf

Version History

Jun 11, 2021 Version 1

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License

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The content is available under CC BY 4.0 License CreativeCommons.org [opens in a new tab]

DOI

10.26434/chemrxiv.14763075.v1
D O I: 10.26434/chemrxiv.14763075.v1 [opens in a new tab]

Funding

ANID/FONDECYT project 11170289
ANID/FONDEQUIP project EQM180180
ANID+REC CONVOCATORIA NACIONAL SUBVENCIÓN A INSTALACIÓN EN LA ACADEMIA CONVOCATORIA AÑO 2020 +PAI77200068
ANID/FONDECYT Postdoctorado project 3200270

Author’s competing interest statement

There is no conflict of interest to declare.

Keywords

environmental pollution
Water pollution
arsenic species
Arsenic Contaminated Groundwater
water treatment
phosphorene structures
phosphorene oxides
ALMO-EDA
Adsorption energy calculations
DFT calculations
Computational Chemistry
environmental chemistry
pollution
surface science
nanotechnology
adsorption ability
adsorption
Interaction Mechanisms
Interaction Mechanism
energy decomposition model
arsenic pollution
solvent effects
driving forces
computational modeling
first principles study

Publication

This content is an early or alternative research output and has not been peer-reviewed at the time of posting.
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ChemRxiv logo ISSN 2573-2293 (Online)