<?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%">Yue Liu</style></author><author><style face="normal" font="default" size="100%">Long Chen</style></author><author><style face="normal" font="default" size="100%">Xiaona Liu</style></author><author><style face="normal" font="default" size="100%">Qian, Tianwei</style></author><author><style face="normal" font="default" size="100%">Meng Yao</style></author><author><style face="normal" font="default" size="100%">Liu, Wen</style></author><author><style face="normal" font="default" size="100%">Ji, Haodong</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Tuning band structure of graphitic carbon nitride for efficient degradation of sulfamethazine: Atmospheric condition and theoretical calculation</style></title><secondary-title><style face="normal" font="default" size="100%">Chinese Chemical Letters</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Atmospheric condition</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT calculation</style></keyword><keyword><style  face="normal" font="default" size="100%">Graphitic carbon nitride</style></keyword><keyword><style  face="normal" font="default" size="100%">Pharmaceuticals</style></keyword><keyword><style  face="normal" font="default" size="100%">Photocatalysis</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://www.sciencedirect.com/science/article/pii/S1001841721006355</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">33</style></volume><pages><style face="normal" font="default" size="100%">1385-1389</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">ABSTRACT Numerous approaches have been used to modify graphitic carbon nitride (g-C3N4) for improving its photocatalytic activity. In this study, we demonstrated a facial post-calcination method for modified graphitic carbon nitride (g-C3N4-Ar/Air) to direct tuning band structure, i.e., bandgap and positions of conduction band (CB)/valence band (VB), through the control of atmospheric condition without involving any additional elements or metals or semiconductors. The synthesized g-C3N4-Ar/Air could efficiently degrade sulfamethazine (SMT) under simulated solar light, i.e., 99.0% removal of SMT with rate constant k1 = 2.696 h−1 within 1.5 h (4.9 times than pristine g-C3N4). Material characterizations indicated that the damaged/partial-collapsed structure and decreased nanosheet-interlayer distance for g-C3N4-Ar/Air resulted in the shift of band structure due to the denser stacking of pristine g-C3N4 through oxidative exfoliation and planarization by air calcination. In addition, the bandgap of g-C3N4-Ar/Air was slightly shrunk from 2.82 eV (pristine g-C3N4) to 2.79 eV, and the CB was significantly upshifted from −0.44 eV (pristine g-C3N4) to −0.81 eV, suggesting the powerful ability for donating the electrons for O2 to form •O2−. Fukui index (f –) based on theoretical calculation indicated that the sites of SMT molecule with high values, i.e., N9, C4 and C6, preferred to be attacked by •O2− and •OH, which is confirmed by the intermediates’ analysis. The tuning method for graphitic carbon nitride provides a simple approach to regulate the charge carrier lifetime then facilitate the utilization efficiency of solar light, which exhibits great potential in efficient removal of emerging organic contaminants from wastewater.</style></abstract></record></records></xml>