Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

Literature Information

Publication Date 2020-01-17
DOI 10.1039/C9CP06584A
Impact Factor 3.676
Authors

Sung Sakong, Axel Groß


View Original

Abstract

A structural analysis of solvating water layers on a Pt(111) electrode has been performed based on extensive ab initio molecular dynamics simulations. We have emulated different electrochemical conditions by varying the concentration of hydrogen ions in the water layers, which effectively corresponds to a variation in the electrode potential. We present a detailed analysis of the arrangement and orientation of the water molecules and also address their mobility in the solvation layer.

Related Literature

Activators generated by electron transfer for atom transfer radical polymerization: recent advances in catalyst and polymer chemistry

Liangjiu Bai, Lifen Zhang, Zhenping Cheng, Xiulin Zhu

2012-06-22 Review Article

DOI: 10.1039/C2PY20286G

Trimerization and tetramerization of ethylene in continuous gas-phase reaction using a Cr-based supported liquid phase catalyst

Tobias Müller, John Thomas Dixon, Marco Haumann, Peter Wasserscheid

2018-11-19 Paper

DOI: 10.1039/C8RE00179K

Star polypeptides by NCA polymerisation from dendritic initiators: synthesis and enzyme controlled payload release

Mark Byrne, Paul D. Thornton, Sally-Ann Cryan, Andreas Heise

2012-07-30 Paper

DOI: 10.1039/C2PY20327H

Breaking the equilibrium at the interface: microwave-assisted reactive distillation (MARD)

Hong Li, Ying Meng, Dandan Shu, Zhenyu Zhao, Yongjin Yang, Jinsong Zhang, Xingang Li, Xiaolei Fan

2019-02-05 Paper

DOI: 10.1039/C8RE00254A

In situ formation of crosslinked core–corona polymeric nanoparticles from a novel hyperbranched core

Yu Zheng, Kristofer J. Thurecht, Xinyong Chen, Clive J. Roberts, Steven M. Howdle, Wenxin Wang

2012-07-09 Paper

DOI: 10.1039/C2PY20247F

Detailed kinetics of substituted phenolic species in pyrolysis bio-oils

Matteo Pelucchi, Carlo Cavallotti, Alberto Cuoci, Tiziano Faravelli, Alessio Frassoldati, Eliseo Ranzi

2018-12-12 Paper

DOI: 10.1039/C8RE00198G

A step forward in the development of in situ product recovery by reactive separation of protocatechuic acid

Biswajit S. De, Kailas L. Wasewar, Vicky Dhongde, Tanya Mishra

2018-10-24 Paper

DOI: 10.1039/C8RE00160J

OpenFlowChem – a platform for quick, robust and flexible automation and self-optimisation of flow chemistry

Yang Bai, Antonio José Expósito

2018-08-09 Paper

DOI: 10.1039/C8RE00046H

You might also like

Compound Q&A

What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?

6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...

1111638-05-16-Bromo-2-methylimid...
Compound Q&A

Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?

While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...

123620-80-41-Pyrrolidineethanol...
Compound Q&A

Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?

4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...

1918-11-24-Methyl-2,6-bis(2-m...
Compound Q&A

How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?

2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...

77771-04-12-(3-Bromo-4-fluorop...
Compound Q&A

What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?

4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...

18161-11-04,5,6,7-Tetrahydro-1...
Compound Q&A

What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?

(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...

59919-07-2(2R)-1-Methoxy-3-phe...
Compound Q&A

What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?

Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...

56649-47-9Ethyl 1-(1-phenyleth...
Compound Q&A

What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?

4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...

17676-24-34-[(1E,3S)-1-(4-Hydr...
Compound Q&A

What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?

(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...

331846-97-0(S)-3-Amino-5-phenyl...
Compound Q&A

How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?

7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...

88791-07-57-methoxy-1-benzothi...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.