CF sub(3)I Synthesis Catalyzed by Activated Carbon: A Density Functional Theory Study

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 10; pp. 1918 - 1926-1918-1926
• Main Authors: Hu, Yingjie, Wu, Taiping, Liu, Weizhou, Zhang, Liyang, Pan, Renming
• Format: Journal Article
• Language: English
• Published: 03.03.2014
• Subjects: Activated carbon; Density functional theory; Dimerization; Fluorine; Fluorometers; Graphite; Iodine; Synthesis (chemistry)

A revised reaction mechanism of CF sub(3)I synthesis catalyzed by activated carbon is investigated with quantum chemistry methods using density functional theory (DFT). The adsorption configurations of possible intermediates are carefully examined. The reaction pathway and related transition states...