Toward the design of efficient adsorbents for Hg2+ removal: Molecular and thermodynamic insights

A systematic DFT study was performed to evaluate the effect of oxygenated functional groups for Hg2+ adsorption in aqueous systems. This work includes several aspects usually neglected in many current works, namely, ground-state multiplicity, solvation effects, establishment of thermodynamic paramet...

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Autores:

Tipo de recurso:

Fecha de publicación:

2020

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/6038

Acceso en línea:

http://hdl.handle.net/11407/6038

Palabra clave:

adsorption
aqueous solution
carbonaceous material
mercury
water treatment
Atoms
Charge transfer
Design for testability
Esters
Ground state
Spectroscopy
Thermodynamics
Adsorption capability
Adsorption energies
Adsorption process
Carbonaceous materials
Carbonaceous matrix
State multiplicity
Surface functional groups
Thermodynamic parameter
Adsorption

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http://purl.org/coar/access_right/c_16ec