A theoretic insight into the catalytic activity promotion of CeO2 surfaces by Mn doping

文献信息

发布日期 2012-03-01
DOI 10.1039/C2CP00061J
影响因子 3.676
作者

Wanglai Cen, Yue Liu, Zhongbiao Wu, Haiqiang Wang, Xiaole Weng


查看原文

摘要

In this paper, we investigated the primary reduction and oxygen replenishing processes over Mn substitutionally doped CeO2(111) surfaces by density functional theory with the on-site Coulomb correction (DFT + U). The results indicated that Mn doping could make the surface much more reducible and the adsorbed O2 could be effectively activated to form superoxo (O2−) and/or peroxo species (O22−). The Mn doping induced the Mn 3d–O 2p gap state instead of Ce 4f acting as an electrons acceptor and donor during the first oxygen vacancy formation and O2 replenishing, which helped to lower the formation energy of the first and second oxygen vacancies to −0.46 eV and 1.40 eV, respectively. In contrast, the formation energy of a single oxygen vacancy in the pure ceria surface was 2.08 eV and only peroxo species were identified as the O2 molecule adsorbed. Our work provides a theoretical and electronic insight into the catalytic redox processes of Mn doped ceria surfaces, which may help to understand the enhanced catalytic performances of MnOx–CeO2 oxides, as reported in previous experimental works.

相关文献

A Cu–Zn–Cu–Zn heterometallomacrocycle shows significant antiferromagnetic coupling between paramagnetic centres mediated by diamagnetic metal

Elena A. Buvaylo, Vladimir N. Kokozay, Olga Yu. Vassilyeva, Brian W. Skelton, Julia Jezierska, Louis C. Brunel, Andrew Ozarowski

2005-09-09 Communication

DOI: 10.1039/B509810F

Rhodium-catalyzed tandem cyclization–cycloaddition reactions of enynebenzaldehydes: construction of polycyclic ring systems

Seunghoon Shin, Arun Kumar Gupta, Chul Yun Rhim, Chang Ho Oh

2005-07-29 Communication

DOI: 10.1039/B506003F

Zeolite micropattern for biological applications

Wenqing Sun, Koon Fung Lam, Ling Wai Wong, King Lun Yeung

2005-09-07 Communication

DOI: 10.1039/B509323F

Direct asymmetric aldol-Tishchenko reaction of aliphatic ketones catalyzed by syn-aminoalcohol–Yb(iii) complexes

Jacek Mlynarski, Joanna Jankowska, Bartosz Rakiel

2005-08-30 Communication

DOI: 10.1039/B509505K

First EXAFS studies on aurophilic interactions in solution

Héctor de la Riva, Aranzazu Pintado-Alba, Mark Nieuwenhuyzen, Christopher Hardacre, M. Cristina Lagunas

2005-09-08 Communication

DOI: 10.1039/B508863A

A total synthesis of guanacastepene C

Goverdhan Mehta, Kotapalli Pallavi, Jayant D. Umarye

2005-07-29 Communication

DOI: 10.1039/B506931A

Silver nanoparticles fabricated in Hepes buffer exhibit cytoprotective activities toward HIV-1 infected cells

Raymond Wai-Yin Sun, Rong Chen, Nancy P.-Y. Chung, Chi-Ming Ho, Chen-Lung Steve Lin, Chi-Ming Che

2005-09-16 Communication

DOI: 10.1039/B510984A

Radical-carbanion cyclo-coupling in armed aromatics: overriding steric hindrance to ring closure

Mark D. Roydhouse, John C. Walton

2005-08-04 Communication

DOI: 10.1039/B506391D

Organocatalytic asymmetric α-bromination of aldehydes and ketones

Søren Bertelsen, Nis Halland, Stephan Bachmann, Mauro Marigo, Alan Braunton, Karl Anker Jørgensen

2005-08-30 Communication

DOI: 10.1039/B509366J

Crystalline Na–Si(NN) derivatives [Si(NN) = Si{(NCH2tBu)2C6H4-1,2}]: the silylenoid [Si(NN)OMe]−, the dianion [(NN)Si–Si(NN)]2−, and the radical anionc-[Si(NN)]3−

Floria Antolini, Barbara Gehrhus, Peter B. Hitchcock, Michael F. Lappert

2005-09-19 Communication

DOI: 10.1039/B509310D

您可能还喜欢

化合物问答

(3-氨苯基)环丙基甲酮(CAS号:162174-75-6)的主要用途是什么?

(3-氨苯基)环丙基甲酮主要用于合成化学中间体,特别是在药物化学领域作为原料。它还可以用于有机合成反应中,作为催化剂或反应物。

162174-75-6(3-Aminophenyl)(cycl...
化合物问答

如何储存亚胺菌(CAS号:136470-79-6)?

亚胺菌应储存在干燥、阴凉处,避免直接暴露于光线下。建议使用密封容器储存,防止吸潮和污染。具体的储存条件应参考产品的安全数据表(MSDS)或药品说明书。

136470-79-6Abacavir EP Impurity...
化合物问答

2-氯-2,2-二氟乙酰胺(CAS号:354-28-9)应用于哪些行业?

2-氯-2,2-二氟乙酰胺在医药、聚合物、传感器、半导体等领域有广泛应用。在医药领域,它作为中间体用于合成其他药物;在聚合物领域,用作聚合引发剂或稳定剂;在传感...

354-28-92-Chloro-2,2-difluor...
化合物问答

处理4-甲基-3-硝基-1,1-联苯(CAS号:53812-68-3)时应注意哪些实验室安全事项?

在处理4-甲基-3-硝基-1,1-联苯时,应佩戴手套、护目镜和实验室外套等个人防护装备(PPE),确保在通风橱中操作以减少吸入风险。若发生泄露,应立即使用沙子或...

53812-68-34'-Methyl-3-nitro-1,...
化合物问答

(2S)-羟基(苯基)乙酸 (2R)-N-苄基-1-(4-甲氧基苯基)丙-2-胺盐(CAS号:188690-84-8)应用于哪些行业?

该化合物广泛应用于医药、聚合物和半导体行业。在医药领域,它是某些药物中间体的重要组成部分;在聚合物领域,可用作增塑剂;在半导体行业,可用于制造光刻胶。

188690-84-8Benzeneacetic acid, ...
化合物问答

在合成中是否有芬苯哒唑砜-D3标准品(CAS号:1228182-49-7)的替代品?

芬苯哒唑砜-D3标准品的替代品可能包括类似的苯并咪唑类化合物,如芬苯哒唑本身或其非同位素标记版本。这些替代品在结构上与芬苯哒唑砜-D3相似,但在具体应用中需进行...

1228182-49-7(~2~H_3_)Methyl [5-(...
化合物问答

2-氟-4-硝基苯乙酸(CAS号:315228-19-4)通常如何合成?

2-氟-4-硝基苯乙酸可以通过一系列化学反应合成,通常是从4-氟苯胺开始,首先进行硝化反应生成4-氟-2-硝基苯胺,然后进行乙酰化反应得到目标产物。具体的合成步...

315228-19-42-(2-fluoro-4-nitrop...
化合物问答

2-氟-4-甲氧基苯乙酸(CAS号:883531-28-0)通常如何合成?

2-氟-4-甲氧基苯乙酸通常通过将4-甲氧基苯乙酸与氟化试剂(如氟化氰)反应来合成。反应通常在无水条件下进行,使用催化剂如六氟磷酸锂或四氟硼酸锂以提高选择性和产...

883531-28-02-Fluoro-4-methoxyph...
化合物问答

什么是4SC 202;4SC202(CAS号:1186222-89-8)?

4SC 202;4SC202是一种化学化合物,其化学名称为(2E)-N-(2-氨基苯基)-3-(1-{[4-(1-甲基-1H-吡唑-4-基)苯基]磺酰基}-1H...

1186222-89-8(2E)-N-(2-Aminopheny...
化合物问答

如何储存3,5-二氟苯甲酰胺(CAS号:132980-99-5)?

3,5-二氟苯甲酰胺应储存在阴凉、干燥、通风良好的地方,避免高温和直射阳光。最好使用密封的容器存储,以减少吸湿。

132980-99-53,5-Difluorobenzamid...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。