A Strategy of Enhancing the Photoactivity of g‑C3N4 via Doping of Nonmetal Elements: A First-Principles Study

• Published in: Journal of physical chemistry. C Vol. 116; no. 44; pp. 23485 - 23493
• Main Authors: Ma, Xinguo, Lv, Yanhui, Xu, Jing, Liu, Yanfang, Zhang, Ruiqin, Zhu, Yongfa
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 08.11.2012
• Subjects: Catalysis; Catalysts: preparations and properties; Chemistry; Exact sciences and technology; General and physical chemistry; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Charge density; Impurity; Frontier orbital; Photocatalysis; Doping; Charge carrier mobility; Density functional method; Carbon nitrides; Heat of formation; Catalyst; Absorption spectrum

An effective structural doping approach has been described to modify the photoelectrochemical properties of g-C3N4 by doping with nonmetal (sulfur or phosphorus) impurities. Here, the substitutional and interstitial doped models of g-C3N4 systems were constructed with different doped sites, and then...