A theoretical simulation on the catalytic oxidation of CO on Pt/graphene
文献信息
Yanan Tang
The catalytic oxidation of CO on Pt/X-graphene (X = “pri” for pristine- or “SV” for defective-graphene with a single vacancy) is investigated using the first-principles method based on density functional theory. In contrast to a Pt atom on pristine graphene, a vacancy defect in graphene strongly stabilizes a single Pt adatom and makes the Pt adatom more positively charged, which helps to weaken the CO adsorption and facilitates the O2 adsorption, thus enhancing the activity for CO oxidation and alleviating the CO poisoning of the platinum catalysts. The CO oxidation reaction on Pt/SV-graphene has a low energy barrier (0.58 eV) by the Langmuir–Hinshelwood (LH) reaction (CO + O2 → OOCO → CO2 + Oads) which is followed by the Eley–Rideal (ER) reaction with an energy barrier of 0.59 eV (CO + Oads → CO2). The results validate the reactivity of catalysts on the atomic-scale and initiate a clue for fabricating carbon-based catalysts with low cost and high activity.
期刊推荐

Russian Chemical Reviews

Organic Preparations and Procedures International

Pure and Applied Chemistry

Pharmacological Reviews

Science

Journal of Physics and Chemistry of Solids

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

Journal of Catalysis

Journal of Heterocyclic Chemistry

Helvetica Chimica Acta
相关文献
Hole-transfer induced energy transfer in perylene diimide dyads with a donor–spacer–acceptor motif
Patrick Kölle, Igor Pugliesi, Heinz Langhals, Roland Wilcken, Andreas J. Esterbauer, Regina de Vivie-Riedle, Eberhard Riedle
DOI: 10.1039/C5CP02981C
Electron confinement induced by diluted hydrogen-like ad-atoms in graphene ribbons
L. Rosales, M. Pacheco, A. Ayuela
DOI: 10.1039/C5CP03061G
Phosphoryl transfer reaction catalyzed by membrane diacylglycerol kinase: a theoretical mechanism study
Yafei Jiang, Hongwei Tan, Jimin Zheng, Xichen Li, Guangju Chen, Zongchao Jia
DOI: 10.1039/C5CP03342J
Comparison of biological chromophores: photophysical properties of cyanophenylalanine derivatives
Joshua P. Martin, Natalie R. Fetto, Matthew J. Tucker
DOI: 10.1039/C6CP04154J
Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method
Fahri Alkan, C. Dybowski
DOI: 10.1039/C5CP03348A
Electrical impedance spectroscopy of a PET chip sandwiched between two disk electrodes: understanding the contribution of the polymer/electrode interface
L. Chaal, V. Vivier, B. Tribollet, J. Gamby
DOI: 10.1039/C6CP03042D
Alkali metal ion induced cube shaped mesoporous hematite particles for improved magnetic properties and efficient degradation of water pollutants
Mouni Roy, Milan Kanti Naskar
DOI: 10.1039/C6CP02442D
Complexation dynamics of CH3SCN and Li+ in acetonitrile studied by two-dimensional infrared spectroscopy
YoungAh Kwon
DOI: 10.1039/C5CP02833G
Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis
Zhifeng Jing
DOI: 10.1039/C5CP03063C
Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy
Ross H. McKenzie
DOI: 10.1039/C5CP02239H
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)