Site-dependent catalytic activity of graphene oxides towards oxidative dehydrogenation of propane‡
文献信息
Shaobin Tang, Zexing Cao
Graphene oxides (GOs) may offer extraordinary potential in the design of novel catalytic systems due to the presence of various oxygen functional groups and their unique electronic and structural properties. Using first-principles calculations, we explore the plausible mechanisms for the oxidative dehydrogenation (ODH) of propane to propene by GOs and the diffusion of the surface oxygen-containing groups under an external electric field. The present results show that GOs with modified oxygen-containing groups may afford high catalytic activity for the ODH of propane to propene. The presence of hydroxyl groups around the active sites provided by epoxides can remarkably enhance the C–H bond activation of propane and the activity enhancement exhibits strong site dependence. The sites of oxygen functional groups on the GO surface can be easily tuned by the diffusion of these groups under an external electric field, which increases the reactivity of GOs towards ODH of propane. The chemically modified GOs are thus quite promising in the design of metal-free catalysis.
期刊推荐

Israel Journal of Chemistry

Fibre Chemistry

Molecular Pharmacology

Pure and Applied Chemistry

Organic Preparations and Procedures International

Planta Medica

Proceedings of the National Academy of Sciences of the United States of America

Journal of Organometallic Chemistry

Helvetica Chimica Acta

Journal of Physics and Chemistry of Solids
相关文献
A molecular theory for optimal blue energy extraction by electrical double layer expansion
Alejandro Gallegos, Diannan Lu, Zheng Liu, Jianzhong Wu
DOI: 10.1039/C5CP03514G
Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study
Xiao Lin, Zhao-Yang Chen, P. Hu, Shi-Gang Sun, You-Qun Chu
DOI: 10.1039/C5CP02072G
Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy
Ross H. McKenzie
DOI: 10.1039/C5CP02239H
Divergent trend in density versus viscosity of ionic liquid/water mixtures: a molecular view from guanidinium ionic liquids
Ramesh L. Gardas, Sanjib Senapati
DOI: 10.1039/C5CP02841H
100 fs photo-isomerization with vibrational coherences but low quantum yield in Anabaena Sensory Rhodopsin
Alexandre Cheminal, Jérémie Léonard, So-Young Kim, Kwang-Hwan Jung, Hideki Kandori, Stefan Haacke
DOI: 10.1039/C5CP04353K
HP-β-cyclodextrin as an inhibitor of amyloid-β aggregation and toxicity
Rundong Hu, Mingzhen Zhang, Hong Chen, Yan Sun, Lingyun Jia, Jie Zheng
DOI: 10.1039/C6CP03582E
Thermoelectric performance enhancement of Mg2Sn based solid solutions by band convergence and phonon scattering via Pb and Si/Ge substitution for Sn
Binghui Ge, Qing Jie, Udara Saparamadu, Weishu Liu, Zhifeng Ren
DOI: 10.1039/C6CP03944H
Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis
Zhifeng Jing
DOI: 10.1039/C5CP03063C
Anomalous effective polarity of an air/liquid-mixture interface: a heterodyne-detected electronic and vibrational sum frequency generation study
Sudip Kumar Mondal, Ken-ichi Inoue, Shoichi Yamaguchi
DOI: 10.1039/C5CP04264J
Complexation dynamics of CH3SCN and Li+ in acetonitrile studied by two-dimensional infrared spectroscopy
YoungAh Kwon
DOI: 10.1039/C5CP02833G
您可能还喜欢
如何储存8-溴-4-羟基-6-(三氟甲氧基)喹啉-3-羧酸乙酯(CAS号:1072944-81-0)?
8-溴-4-羟基-6-(三氟甲氧基)喹啉-3-羧酸乙酯应储存在阴凉、干燥的地方,避免光照和高温。建议使用密封容器进行储存,以防止水分和空气的影响。
2,2-二(2-呋喃基)丙烷(CAS号:17920-88-6)的市场或研究趋势如何?
2,2-二(2-呋喃基)丙烷的研究趋势主要集中在新型材料的开发和应用,如高分子材料、有机光电材料等。市场趋势方面,随着环保要求的提高和新材料的应用,该化合物的需...
如何处理含有螺[呋喃并[3,4-b]吡啶-5(7H),4'-哌啶]-7-酮盐酸盐(CAS号:475152-31-9)的废料?
对于含有螺[呋喃并[3,4-b]吡啶-5(7H),4'-哌啶]-7-酮盐酸盐的废料,应首先进行分类和分离,以减少危险物质的数量。随后,可以考虑通过化学氧化、生物...
Cinnamyl 3-aminobut-2-enoate(CAS号:113898-97-8)安全吗?
Cinnamyl 3-氨基丁-2-烯酸在接触皮肤和眼睛时可能会引起刺激。应避免吸入其粉尘和烟雾。操作时应穿戴适当的个人防护装备,如手套、护目镜和实验室外套。
反式-2-十二碳烯二酸(CAS号:6402-36-4)的市场或研究趋势如何?
反式-2-十二碳烯二酸在医药、材料科学等领域有一定的应用,但其市场相对较小。近年来,由于环保意识的提升,对环境友好型化学品的需求增加,研究倾向于开发更绿色的合成...
什么是(9ci)-1H-苯并咪唑-5-乙酸(CAS号:473895-86-2)?
(9ci)-1H-苯并咪唑-5-乙酸是一种含氮杂环化合物,其化学结构为1H-苯并咪唑-5-乙酸。该化合物具有特定的分子式C8H7NO2,属于有机酸类化合物。
酞菁蓝(CAS号:147-14-8)的主要用途是什么?
酞菁蓝主要用作颜料和染料,广泛应用于塑料、油墨、涂料、纺织品及橡胶工业中。它也用于光敏材料,如太阳能电池和光刻胶。在医疗领域,酞菁蓝因其光敏特性被用于某些光动力...
5-甲基-1,2,3,4-四氢异喹啉(CAS号:123593-99-7)安全吗?
5-甲基-1,2,3,4-四氢异喹啉在使用和储存时需要谨慎处理。它具有一定的毒性,应避免吸入其蒸气或直接接触皮肤和眼睛。操作此化合物时,建议佩戴防护眼镜、实验服...
如何处理含有3',4',5'-三甲氧基苯乙酮(CAS号:1136-86-3)的废料?
含有3',4',5'-三甲氧基苯乙酮的废液应首先确保其是否为危险废物,根据当地法规确定处理方法。通常,这类有机废液可以采用中和反应降低其pH值,然后通过蒸馏或萃...
如何储存KI-7(CAS号:1489263-00-4)?
KI-7应储存在通风良好的干燥环境中,避免光照和高温。建议使用密封容器储存,并保持在阴凉处。储存温度应控制在室温范围内,一般建议不超过25°C。避免与氧化剂接触...
来源期刊
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.

![N-{3-[Benzyl(methyl)amino]propyl}-9-chloro-5,6,7,8-tetrahydro-2-acridinecarboxamide structure N-{3-[Benzyl(methyl)amino]propyl}-9-chloro-5,6,7,8-tetrahydro-2-acridinecarboxamide structure](https://cnstatic.chemtradehub.com/structs/142/1426944-49-1-1e4c.webp)
![(4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure (4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure](https://cnstatic.chemtradehub.com/structs/184/18411-75-1-d4cd.webp)
![6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure 6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure](https://cnstatic.chemtradehub.com/structs/103/1033202-59-3-2a8f.webp)
![[3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methanol structure [3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methanol structure](https://cnstatic.chemtradehub.com/structs/278/278597-30-1-5c79.webp)