Enhanced photocatalytic properties of titania–graphene nanocomposites: a density functional theory study
文献情報
Wei Geng, Huanxiang Liu, Xiaojun Yao
In this work, we systematically studied the mechanism for the enhanced photocatalytic activities of TiO2–graphene composites by using density functional theory (DFT) calculations. The studied composites include: TiO2–pristine graphene, TiO2–graphene with defect, as well as TiO2–graphene oxide. The results from geometry optimization can reveal information about the interface structure and anchoring orientation of the composites. The calculated electronic properties including total and difference charge density, as well as charge population, demonstrate the polarization and electron redistribution for the composites. Projected density of states and energy bands can provide some useful information about the photocatalytic mechanism involving the electrons excitation from the O-2p orbital on the valence band to the C-2p on the conduction band maximum for the composites. The results of our study can provide some useful information for understanding the detailed molecular mechanism of the better performance of composites compared to the individual components.
関連文献
Direct monitoring of toxic compounds in air using a portable mass spectrometer
Christopher C. Mulligan, Dina R. Justes, Robert. J. Noll, Nathaniel L. Sanders, Brian C. Laughlin, R. Graham Cooks
DOI: 10.1039/B517541K
Rapid detection of dengue virus in serum using magnetic separation and fluorescence detection
Won-Suk Chang, Hao Shang, Rushika M. Perera, Shee-mei Lok, Dagmar Sedlak, Richard J. Kuhn, Gil U Lee
DOI: 10.1039/B710997K
NMR-based screening: a powerful tool in fragment-based drug discovery
Murray Coles
DOI: 10.1039/B709658P
Colloidal gold–polystyrene bead hybrid for chemiluminescent detection of sequence-specific DNA
Aiping Fan, Choiwan Lau, Jianzhong Lu
DOI: 10.1039/B714148C
Programmable gate delayed ion mobility spectrometry-mass spectrometry: A study with low concentrations of dipropylene-glycol-monomethyl-ether in air
DOI: 10.1039/B502215K
Microwave-accelerated metal-enhanced fluorescence: application to detection of genomic and exosporium anthrax DNA in <30 seconds
Kadir Aslan, Yongxia Zhang, Stephen Hibbs, Les Baillie, Michael J. R. Previte, Chris D. Geddes
DOI: 10.1039/B707876E
Direct detection of Pb in urine and Cd, Pb, Cu, and Ag in natural waters using electrochemical sensors immobilized with DMSA functionalized magnetic nanoparticles
Wassana Yantasee, Kitiya Hongsirikarn, Cynthia L. Warner, Daiwon Choi, Thanapon Sangvanich, Mychailo B. Toloczko, Marvin G. Warner, Glen E. Fryxell, R. Shane Addleman, Charles Timchalk
DOI: 10.1039/B711199A
Progress in developing polymerized crystalline colloidal array sensors for point-of-care detection of myocardial ischemia
Justin T. Baca, David N. Finegold, Sanford A. Asher
DOI: 10.1039/B712482A
Immobilization of proteins on agarose beads, monitored in real time by bead injection spectroscopy
Jaromir Ruzicka, Andrea D. Carroll, Ilkka Lähdesmäki
DOI: 10.1039/B603768B
An introduction to thiol redox proteins in the endoplasmic reticulum and a review of current electrochemical methods of detection of thiols
Jaanus Kruusma, Adam M. Benham, J. A. Gareth Williams, Ritu Kataky
DOI: 10.1039/B515874E
こちらもおすすめ
3-(5-フェニル-2-ファイル)-プロパン酸の市場動向や研究トレンドはどうですか?
この化合物の市場動向は不明ですが、類似化合物の需要は化学繊維、医薬品、農薬分野で安定しています。研究トレンドとしては、該当化合物の生物学的活性の評価や、その他の...
3- Chloro-1H-indazol-5-olはどのように保存すればよいですか?
3- チロロ-1H-吲唑-5-醇は遮光し、直射日光を避けて、温度は室温を推奨し、密閉容器に保存してください。
L-(1-~13~C)メチオニンの市場動向や研究トレンドはどうですか?
L-(1-~13~C)メチオニンは、医薬品やバイオテクノロジー分野での研究が増加しており、その価格は安定しています。新興研究分野では、代謝解析や遺伝子機能解析で...
1,3-フェニレンビスメチレンビスアクリレートは安全ですか?
1,3-フェニレンビスメチレンビスアクリレートは一般的に安全ですが、直接皮膚に触れる場合は保護用具を使用することを推奨します。高濃度の蒸気が吸入された場合は呼吸...
丹参醇Aはどのように保存すればよいですか?
丹参醇Aは、直射日光を避けて室温で保存し、密栓容器に入れることをお勧めします。適切な保存条件は、安定性を保ち、安全性を確保する上で重要です。
4-メチル-2-(1,1,1-三フロロ-2-メチルプロパニル)ピリドインとは何ですか?
CAS番号1378865-93-0の4-メチル-2-(1,1,1-三フロロ-2-メチルプロパニル)ピリドインは、合成化学分野で用いられる有機化合物の一種です。こ...
N-フェニルベンジル-2-クロロ酢氨を取り扱う際の実験室安全事項は何ですか?
N-フェニルベンジル-2-クロロ酢氨は毒性があり、皮膚や粘膜に刺激を与えます。取り扱う際には、保護眼鏡、手袋、ゴーグルを着用することを強く推奨します。ドラフトチ...
UCN-02を取り扱う際の実験室安全事項は何ですか?
UCN-02は毒性は低いですが、人体への直接的な接触は避けるべきです。PPE要件はグローブと顔面保護具を着用することです。ドラフトチャンバーを使用して漏洩を処理...
N-[3-[2-(二甲基氨基)乙氧基]-4-甲氧基苯基]-2'-甲基-4'-(5-甲基-1,2,4-恶二唑-3-基)-[1,1'-联苯]-4-甲酰胺を取り扱う際の実験室安全事項は何ですか?
手袋と保護眼鏡を着用し、漏洩時には吸気防止装置を使用してください。室温、乾燥した場所に保管し、直日光から隔離してください。SDS(安全データシート)を参照してく...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














