Enhanced visible-light activity of Ti 3+ self-doped TiO 2 with co-exposed {001} and {101} facets

Micro & nano letters

article

Junqi Li¹  Lijun Niu¹  Xuanmeng He¹ 

[1] School of Materials Science and Engineering, Shaanxi University of Science and Technology

关键词: semiconductor materials;    semiconductor growth;    nanostructured materials;    nanofabrication;    titanium;    titanium compounds;    X-ray diffraction;    transmission electron microscopy;    X-ray photoelectron spectra;    reflectivity;    catalysis;    photochemistry;    energy gap;    vacancies (crystal);    visible spectra;    ultraviolet spectra;    visible-light activity;    coexposed {001} crystalline facets;    self-doped titanium dioxide nanosheets;    one-step solvent thermal method;    X-ray diffraction;    transmission electron microscopy;    X-ray photoelectron spectroscopy;    diffuse reflectance spectroscopy;    anatase structure;    XPS;    band gap;    photocatalytic activity;    {101} crystalline facet;    photogenerated electron-hole pair separation efficiency;    oxygen vacancy;    visible absorption;    TiO2Ti;   

DOI  :  10.1049/mnl.2017.0642

学科分类：计算机科学（综合）

来源: Wiley

【 摘 要 】

Saxitoxin (STX) is a potent neurotoxin and the best–known paralytic shellfish toxin (PST). Ingestion of Saxitoxin by humans, usually by consumption of shellfish contaminated by toxic algal blooms, is responsible for the illness known as paralytic shellfish poisoning (PSP). Parameters such as FT­–IR and Raman vibrational wavelengths and intensities for single crystal Saxitoxin (STX) are calculated using density functional theory and were compared with empirical results. The investigation about vibrational spectrum of cycle dimers in crystal with carboxyl groups from each molecule of acid was shown that it leads to create Hydrogen bonds for adjacent molecules. The current study aimed to investigate the possibility of simulating the empirical values. Analysis of vibrational spectrum of Saxitoxin (STX) is performed based on theoretical simulation and FT–IR empirical spectrum and Raman empirical spectrum using density functional theory in levels of HF/6–31G*, HF/6–31++G**, MP2/6–31G, MP2/6–31++G**, BLYP/6–31G, BLYP/6–31++G**, B3LYP/6–31G and B3LYP6–31–HEG**. Vibration modes of methylene, carboxyl acid and phenyl cycle are separately investigated. The obtained values confirm high accuracy and validity of results obtained from calculations.

【 授权许可】

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