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

11 June 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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


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


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