Predicting solute adsorption on activated carbon: Phenol

TY - JOUR

T1 - Predicting solute adsorption on activated carbon

T2 - Phenol

AU - Efremenko, Irena

AU - Sheintuch, Moshe

PY - 2006/4/11

Y1 - 2006/4/11

N2 - Activated carbon (AC), the most widely used adsorbent in water and in wastewater treatment, comprises a high surface area of very small, convoluted and interconnected pores. Despite the wide use of AC, there is little fundamental atomic-level understanding of its adsorption capacity and selectivity as well as its pore structure. The purpose of this work is to suggest the methodology for calculation of equilibrium adsorption capacity of common water organic pollutants and use it for phenol as a model. The effects of various functional groups, pore size, and coverage on thermodynamics of phenol adsorption from the gas phase and from water media are calculated using molecular mechanics (MM) and density functional theory (DFT) approaches.

AB - Activated carbon (AC), the most widely used adsorbent in water and in wastewater treatment, comprises a high surface area of very small, convoluted and interconnected pores. Despite the wide use of AC, there is little fundamental atomic-level understanding of its adsorption capacity and selectivity as well as its pore structure. The purpose of this work is to suggest the methodology for calculation of equilibrium adsorption capacity of common water organic pollutants and use it for phenol as a model. The effects of various functional groups, pore size, and coverage on thermodynamics of phenol adsorption from the gas phase and from water media are calculated using molecular mechanics (MM) and density functional theory (DFT) approaches.

UR - http://www.scopus.com/inward/record.url?scp=33646362533&partnerID=8YFLogxK

U2 - 10.1021/la052100u

DO - 10.1021/la052100u

M3 - 文章

AN - SCOPUS:33646362533

SN - 0743-7463

VL - 22

SP - 3614

EP - 3621

JO - Langmuir

JF - Langmuir

IS - 8

ER -