How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

文献信息

发布日期 2017-05-09
DOI 10.1039/C7CP02221B
影响因子 3.676
作者

Sandra Hoppe, Yong Li, Lyudmila V. Moskaleva, Stefan Müller


查看原文

摘要

Gold has many unique properties, some of which continue to be uncovered, such as the rich chemistry of gold at the nanoscale. In this study, gold surprises us again by the unusual stability of one-dimensional gold oxide structures on the surface of gold, which enhances in the presence of silver impurities. We employ first-principles calculations to investigate the surface segregation of silver in the presence of atomic-oxygen adsorbates arranged in chains on the Au(321) surface. Such 1D oxide chains have previously been suggested as the most stable form of adsorbed oxygen on gold. Although Ag–O bonds are expected to be generally stronger than Au–O bonds, we show that this does not hold for 1D oxide chains, where Au–O bonds seem to be at least as strong as Ag–O bonds. Remarkably, we find that up to very high surface concentrations of silver, the Ag atoms do not occupy positions within the oxide chain, but prefer locations next to it. Ab initio molecular dynamics simulations support this picture and reveal how oxide chains and silver atoms rearrange on the surface toward a lower-energy configuration.

相关文献

A convergent strategy towards febrifugine and related compounds

T. M. M. Maiden, N. Mbelesi, P. A. Procopiou, S. Swanson, J. P. A. Harrity

2018-05-15 Paper

DOI: 10.1039/C8OB00935J

Electrophilic N-trifluoromethylthiophthalimide as a fluorinated reagent in the synthesis of acyl fluorides

Chen Zhu, Serik Zhumagazy, Huifeng Yue, Magnus Rueping

2021-11-25 Research Article

DOI: 10.1039/D1QO01633D

A rhodamine-based turn-on nitric oxide sensor in aqueous medium with endogenous cell imaging: an unusual formation of nitrosohydroxylamine

Rabiul Alam, Abu Saleh Musha Islam, Mihir Sasmal, Atul Katarkar, Mahammad Ali

2018-04-30 Paper

DOI: 10.1039/C8OB00822A

Correction: 2-Aroylquinoline-5,8-diones as potent anticancer agents displaying tubulin and heat shock protein 90 (HSP90) inhibition

Kunal Nepali, Sunil Kumar, Hsiang-Ling Huang, Fei-Chiao Kuo, Cheng-Hsin Lee, Ching-Chuan Kuo, Teng-Kuang Yeh, Yu-Hsuan Li, Jang-Yang Chang, Jing-Ping Liou, Hsueh-Yun Lee

2018-06-15 Correction

DOI: 10.1039/C8OB90080A

Palladium-catalyzed direct construction of oxazoline-containing polycyclic scaffolds via tandem addition/cyclization of nitriles and arylboronic acids

Shu-Qiang Cui, Na Cheng, Qian-Qian Ma, Zhong-Lin Wei

2021-11-15 Research Article

DOI: 10.1039/D1QO01260F

Tetra-substituted furans by a gold-catalysed tandem C(sp3)–H alkynylation/oxy-alkynylation reaction

Chunyu Han, Xianhai Tian, Lina Song, Yaowen Liu

2021-10-05 Research Article

DOI: 10.1039/D1QO01401C

Mechanistic insights into the rhodium-catalyzed aryl C–H carboxylation

DeGuang Liu, ZheYuan Xu, MingQiang Liu, Yao Fu

2021-12-07 Research Article

DOI: 10.1039/D1QO01560E

Three decades of unveiling the complex chemistry of C-nitroso species with computational chemistry

Pauline Bianchi, Jean-Christophe M. Monbaliu

2021-11-09 Review Article

DOI: 10.1039/D1QO01415C

Photoredox-catalyzed synthesis of sulfonated oxazolines from N-allylamides through the insertion of sulfur dioxide

Zhichao Chen, Hong Zhang, Shu-Feng Zhou, Xiuling Cui

2021-11-30 Research Article

DOI: 10.1039/D1QO01540K

Alkylsulfonium salts for the photochemical desulphurizative functionalization of heteroarenes

Xiaolong Zhu, Xuan Li, Enjie Zhu, Qirong Deng, Xiuyan Song, Jian Lv

2021-11-24 Research Article

DOI: 10.1039/D1QO01570B

您可能还喜欢

化合物问答

如何处理含有8-氯咪唑并[1,2-A]吡嗪(CAS号:69214-33-1)的废料?

处理含有8-氯咪唑并[1,2-A]吡嗪的废料时,应首先将其收集并进行化学回收或降解。如果无法回收,需采用安全的化学处理方法,如中和、氧化还原或沉淀。处理过程中需...

69214-33-18-chloroimidazo[1,2-...
化合物问答

Calhex 231 hydrochloride(CAS号:2387505-78-2)适用哪些法规指南?

Calhex 231 hydrochloride 需要遵循《全球化学品统一分类和标签制度》(GHS)的分类和标签要求,以及欧盟的《化学品注册、评估、授权和限制条...

2387505-78-24-Chloro-N-[(1S,2S)-...
化合物问答

11-Beta,17-alpha,21-三羟基-5-beta-孕烯-3,20-二酮(CAS号:1482-50-4)的物理化学性质是什么?

11-Beta,17-alpha,21-三羟基-5-beta-孕烯-3,20-二酮是一种无色结晶性粉末,分子量为372.45 g/mol。该化合物在水中的溶解度...

1482-50-45β-Dihydrocortisol
化合物问答

处理5-异丙基-1,3,4-恶二唑-2-羧酸(CAS号:944907-13-5)时应注意哪些实验室安全事项?

处理5-异丙基-1,3,4-恶二唑-2-羧酸时应注意以下安全事项:穿戴适当的个人防护装备,包括实验室外套、手套和护目镜;操作应在通风橱中进行,以减少吸入或接触有...

944907-13-55-Isopropyl-1,3,4-ox...
化合物问答

benzyl 3-bromopropanoate(CAS号:90841-55-7)安全吗?

Benzyl 3-bromopropanoate属于有毒物质,吸入、摄入或皮肤接触均可能对人体造成伤害。操作时应佩戴防护眼镜、口罩和手套,避免吸入蒸汽和直接接触...

90841-55-7Benzyl 3-bromopropan...
化合物问答

什么是(R)-N-苄氧羰基-3,4-二氢-1H-异喹啉羧酸(CAS号:151004-88-5)?

(R)-N-苄氧羰基-3,4-二氢-1H-异喹啉羧酸是一种含有苄氧羰基和异喹啉环结构的化合物,分子式为C17H15NO3。它是一种有机化合物,具有一定的生物活性...

151004-88-5(1R)-2-[(Benzyloxy)c...
化合物问答

在合成中是否有1-苄基吡啶嗡-3-羧酸盐(CAS号:15990-43-9)的替代品?

可以考虑使用1-苄基吡啶-3-羧酸盐作为1-苄基吡啶嗡-3-羧酸盐的替代品。此外,还可以探索其他类似物,如1-苄基吡啶-3-氨基甲酸酯等。具体的替代品选择需根据...

15990-43-91-Benzyl-3-pyridiniu...
化合物问答

(2,6-二甲基吡啶-3-基)甲醇(CAS号:582303-10-4)安全吗?

(2,6-二甲基吡啶-3-基)甲醇在使用时需注意安全,应避免吸入其蒸汽,接触皮肤和眼睛。操作应在通风良好的环境中进行,佩戴适当的个人防护装备。

582303-10-4(2,6-Dimethyl-3-pyri...
化合物问答

5-溴-2-乙烯基吡啶(CAS号:226883-52-9)的物理化学性质是什么?

5-溴-2-乙烯基吡啶是一种有机化合物,外观为白色固体,具有良好的结晶性。分子量约为190.03 g/mol。它的溶解性在水中较差,但在有机溶剂如二氯甲烷、甲醇...

226883-52-95-Bromo-2-vinylpyrid...
化合物问答

2-羟基-3-硝基-5-甲基吡啶(CAS号:7464-14-4)应用于哪些行业?

2-羟基-3-硝基-5-甲基吡啶主要应用于医药、聚合物和半导体行业。在医药领域,它可以用作合成其他药物的中间体。在聚合物领域,它可以作为功能性单体参与聚合反应,...

7464-14-45-Methyl-3-nitro-2(1...

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。