@article{etianaZubatiuk2017,
title = {Modeling radical edge-site reactions of biochar in CO2/water solution under ultrasonic treatment},
author = {Tetiana Zubatiuk, Baharak Sajjadi, Glake Hill, Danuta Leszczynska, Wei-Yin Chen, Jerzy Leszczynski},
url = {http://www.sciencedirect.com/science/article/pii/S0009261417309089?via%3Dihub},
doi = {10.1016/j.cplett.2017.09.058},
year = {2017},
date = {2017-09-28},
journal = {Chemical Physics Letters },
volume = {689},
pages = {48-55},
abstract = {We report results of theoretical evaluation of the mechanisms of possible radical reactions on the edge site of biochar with CO2, OH, and H radicals in irradiated aqueous solution. The computational studies were performed for model polyaromatic systems. Obtained mechanisms reflect one of the routes of the oxygen loss accompanied by the increase of hydrogen content, as observed in a photochemical experiment. The reaction of CO2 radical with the edge site of biochar mainly leads to reduced rather than oxidized products. The mechanism of CO2 capturing is mapped by different routes of one-electron reduction and radical addition to the aromatic ring.},
keywords = {Antanthrene, Biochar, Carbon dioxide radical anion, CO2 capture, Density function theory, Electron transfer, Hydroxide radical, Radical addition},
pubstate = {published},
tppubtype = {article}
}