Filter design for arsenic species in aqueous environments: An ab initio optimization of the absorbing capacity of magnetite-based arsenic filters

•Optimization of magnetite nanoparticle’s adsorption capacity in the DFT framework.•Arsenic filter design arousing from DFT-based optimized adsorption properties.•Mathematical models of collective adsorption in a macroscopic filter. Polluted water sources are a public health issue causing concerns i...

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