<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ji, Haodong</style></author><author><style face="normal" font="default" size="100%">Liu, Wen</style></author><author><style face="normal" font="default" size="100%">Fengbin Sun</style></author><author><style face="normal" font="default" size="100%">Taobo Huang</style></author><author><style face="normal" font="default" size="100%">Long Chen</style></author><author><style face="normal" font="default" size="100%">Yue Liu</style></author><author><style face="normal" font="default" size="100%">Juanjuan Qi</style></author><author><style face="normal" font="default" size="100%">Chenghan Xie</style></author><author><style face="normal" font="default" size="100%">Zhao, Dongye</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Experimental evidences and theoretical calculations on phenanthrene degradation in a solar-light-driven photocatalysis system using silica aerogel supported TiO2 nanoparticles: Insights into reactive sites and energy evolution</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Engineering Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Organic pollutants</style></keyword><keyword><style  face="normal" font="default" size="100%">Photocatalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Reactive sites</style></keyword><keyword><style  face="normal" font="default" size="100%">TiO nanoparticles</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://www.sciencedirect.com/science/article/pii/S138589472101192X</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">419</style></volume><pages><style face="normal" font="default" size="100%">129605</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Quantitative identification on reactive sites of target organic molecule during photocatalysis can help to get deep insight into the pollutant degradation pathway and energy evolution process. In this study, a new class of silica aerogel supported TiO2 (TiO2/SiO2) photocatalysts were fabricated via a two-step approach, and applied for adsorption and photocatalytic degradation of phenanthrene. Anatase crystalline structure was formed upon calcination at 400 and 600 °C, while mixed crystal interphases of anatase and rutile were generated at 800 °C (anatase:rutile = 0.67:0.33). The higher calcination temperature resulted in better crystallinity of TiO2, higher photocatalytic activity, and reduced adsorption affinity toward phenanthrene. TiO2/SiO2-800 (TiO2/SiO2 calcined at 800 °C) showed minimal phenanthrene uptake ( 5.2%) but the strongest photocatalytic activity, and it was able to completely degrade phenanthrene within 3 h. The SiO2 aerogel component in the composite enabled the pre-concentration of phenanthrene on the photoactive sites, while the nanoscale mixed-phases of anatase and rutile of TiO2/SiO2-800 act as an efficient transfer medium for photo-induced charge carriers. Moreover, the formed Ti–O–Si linkage in TiO2/SiO2-800 induced formation of Ti3+ under solar light irradiation, promoting photoexcited electron trap and separation of electron-hole pairs. Based on the degraded phenanthrene intermediates/products, theoretical calculations according to the density functional theory (DFT) reveal that the atoms of phenanthrene with high electrophilic Fukui index (f -) are the most reactive sites towards the radicals. Potential energy surface profile for phenanthrene degradation further reveals the intermediates energy evaluation via radicals attack.</style></abstract></record></records></xml>