期刊
APPLIED CATALYSIS B-ENVIRONMENTAL
卷 239, 期 -, 页码 352-361出版社
ELSEVIER
DOI: 10.1016/j.apcatb.2018.08.030
关键词
DFT predictions; 1D tubular g-C3N4; B-doping; Self-assembly; Photocatalytic NO removal
资金
- National Key Research and Development Program of China [2016YFA0203000]
- National Science Foundation of China [41401567, 41573138]
- Key Project of International Cooperation of the Chinese Academy of Sciences [GJHZ1543]
- Research Grants Council of Hong Kong [PolyU 152083/14E]
- Hundred Talent Program of the Chinese Academy of Sciences
Oriented transfer of electron-hole charge carriers is important during photocatalytic processes. In this study, one-dimensional (1D) tubular B-doped graphitic carbon nitride (g-C3N4) with an effective charge transfer and separation was designed. The doping sites, energy level structure, and photo-generated electron-hole pair separation were predicted using systematical density functional theory (DFT) simulations. The supramolecular precursor for tubular g-C3N4 synthesis, namely melamine.cyanuric acid (M center dot CA), was controllably synthesized from a single melamine source. Intermolecular hydrogen bonding led to the arrangement of supramolecular aggregate structures into a prismatic crystal architecture during the hydrothermal treatment. The morphology modulation of g-C3N4 from bulk to 10 tubular architecture was realized by calcining the prism-like precursor. B-doped tubular g-C3N4 exhibited a narrower band-gap, multiple reflections of incident light, and oriented transfer of electron-hole charge carriers, which led to a widened light-harvesting range and improved photo-induced electron-hole pair separation and transfer ability. These factors contributed to the photocatalytic activity enhancement towards gaseous NOx degradation under visible light. In this work, a valuable design-fabrication pattern for g-C3N4 modification and engineering via DFT simulations was designed. Moreover, a strategy was developed for the simultaneous foreign atom doping and architecture control of g-C3N4 via the self-assembly of supramolecular precursors.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据