Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cnclusters on the surface

文献信息

发布日期 2009-10-14
DOI 10.1039/B916855A
影响因子 3.676
作者

Ilya V. Yudanov, Notker Rösch


查看原文

摘要

Subsurface carbon species of Pd catalysts recently attracted considerable attention because they affect the selectivity of hydrogenation reactions. We calculated the migration of C atoms from the Pd(111) surface to interstitial subsurface sites to be energetically favorable. Yet, thermodynamically more stable is a graphene-like phase on the Pd surface. Applying a density functional method on periodic models, we explored the formation of Cn (n = 2–4) clusters on Pd(111). At low coverage, carbon monomers on the surface and at octahedral subsurface sites were calculated to be more stable than dimer species, C2, on the surface. However, at a C coverage of about half a monolayer, the formation of C2 and C3 species, precursors of a graphene phase, becomes competitive with migration of C monomers to octahedral subsurface sites. While discussing these findings, we also addressed the problem of C1 formation on Pd catalysts from simple organics.

相关文献

Depleted upconversion luminescence in NaYF4:Yb3+,Tm3+ nanoparticles via simultaneous two-wavelength excitation

Hongxin Zhang, Tianqing Jia, Long Chen, Yuchan Zhang, Shian Zhang, Donghai Feng, Zhenrong Sun, Jianrong Qiu

2017-06-14 Paper

DOI: 10.1039/C7CP00099E

Chiral organocatalysts based on lipopeptide micelles for aldol reactions in water

B. M. Soares, A. M. Aguilar, E. R. Silva, M. D. Coutinho-Neto, I. W. Hamley, M. Reza, J. Ruokolainen, W. A. Alves

2016-11-30 Paper

DOI: 10.1039/C6CP08135E

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method

Maximilian Kubillus, Tomáš Kubař, Robert Stach, Boris Mizaikoff

2017-06-21 Paper

DOI: 10.1039/C7CP01708A

Cation distribution: a key to ascertain the magnetic interactions in a cobalt substituted Mg–Mn nanoferrite matrix

Gagan Kumar, R. K. Kotnala, Jyoti Shah, Vijay Kumar, Arun Kumar, Pooja Dhiman, M. Singh

2017-06-06 Paper

DOI: 10.1039/C7CP01993A

Probing single-molecule electron–hole transfer dynamics at a molecule–NiO semiconductor nanocrystalline interface

Bharat Dhital, Vishal Govind Rao, H. Peter Lu

2017-05-30 Paper

DOI: 10.1039/C7CP01476G

Contents list

Front/Back Matter

DOI: 10.1039/C7CP90155K

Observing the real time formation of phosphine-ligated gold clusters by electrospray ionization mass spectrometry

Marshall R. Ligare, Grant E. Johnson, Julia Laskin

2017-06-15 Paper

DOI: 10.1039/C7CP01402C

The effect of an external magnetic field on the dealloying process of the Ni–Al alloy in alkaline solution

Haixia Zhang, Mingzhu Yang, Qibo Deng

2017-06-30 Communication

DOI: 10.1039/C7CP03363J

您可能还喜欢

化合物问答

4-[4-三氟甲基苯基]恶唑(CAS号:1126636-40-5)通常如何合成?

4-[4-三氟甲基苯基]恶唑通常通过将4-三氟甲基苯酚与异硫氰酸苯酯在有机溶剂中进行酯化反应合成。该反应可在无水条件下,使用适当的催化剂,如四丁基氢氧化铵,以提...

1126636-40-54-(4-(Trifluoromethy...
化合物问答

氢溴酸西酞普兰(CAS号:59729-32-7)的主要用途是什么?

氢溴酸西酞普兰主要用于治疗抑郁症,通过调节大脑中的神经递质平衡来改善情绪。

59729-32-71-[3-(Dimethylamino)...
化合物问答

RockPhos Pd G3(CAS号:2009020-38-4)通常如何合成?

RockPhos Pd G3 通常通过钯催化偶联反应合成,使用配体 (2'-Amino-2-biphenylyl)(methanesulfonato-kappa...

2009020-38-4(2'-Amino-2-biphenyl...
化合物问答

1-哌啶甲酰胺(CAS号:2158-03-4)的市场或研究趋势如何?

1-哌啶甲酰胺作为有机合成中的重要中间体,其市场需求主要受医药、农药、染料等行业推动。近年来,随着新药开发和绿色化学的发展,该化合物的研究趋势集中在开发更高效、...

2158-03-41-Piperidinecarboxam...
化合物问答

2-(二苯基膦基)乙胺(CAS号:4848-43-5)适用哪些法规指南?

2-(二苯基膦基)乙胺适用于多种法规指南,包括但不限于《全球化学品统一分类和标签制度》(GHS),欧盟《化学品注册、评估、授权和限制》法规(REACH),以及美...

4848-43-52-(Diphenylphosphino...
化合物问答

如何储存间苯二甲酸二烯丙酯(CAS号:1087-21-4)?

间苯二甲酸二烯丙酯应储存在阴凉、干燥、通风良好的地方,远离火源和热源。储存容器应密封,避免光照和高温。储存温度应控制在25℃以下,相对湿度应低于80%。避免与其...

1087-21-4Diallyl isophthalate
化合物问答

什么是间甲苯异硫代异氰酸酯(CAS号:621-30-7)?

间甲苯异硫代异氰酸酯是一种有机化合物,分子式为C7H7NO2S,具有刺激性气味。它是一种重要的有机合成中间体,在合成其他化合物时广泛应用。

621-30-71-Isothiocyanato-3-m...
化合物问答

在合成中是否有N-Boc-D-苯丙氨醇(CAS号:106454-69-7)的替代品?

在合成中,可以考虑使用N-Cbz-D-苯丙氨醇或N-Fmoc-D-苯丙氨醇作为替代品。这些化合物同样具有保护氨基的功能,且在合成过程中表现出良好的反应性能。

106454-69-72-Methyl-2-propanyl ...
化合物问答

3-羟甲基-2-氧异丙基吡啶(CAS号:954240-50-7)的主要用途是什么?

3-羟甲基-2-氧异丙基吡啶主要用于有机合成领域,可以作为合成其他药物、农药或精细化学品的中间体。此外,它还可能在实验室研究中作为特定反应的前体或溶剂。

954240-50-7(2-Isopropoxy-3-pyri...
化合物问答

6-氨基-9-甲基嘌呤(CAS号:700-00-5)应用于哪些行业?

6-氨基-9-甲基嘌呤目前主要应用于医药行业,作为某些药物的中间体。此外,它还可能用于聚合物、传感器和半导体的某些领域,作为功能性单体或掺杂剂。

700-00-59-Methyl-9H-purin-6-...

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.

推荐化合物

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。