Implications of the fractional charge of hydroxide at the electrochemical interface

Literature Information

Publication Date 2020-03-03
DOI 10.1039/C9CP05952K
Impact Factor 3.676
Authors

Leanne D. Chen, Michal Bajdich, Karen Chan


View Original

Abstract

Rational design of materials that efficiently convert electrical energy into chemical bonds will ultimately depend on a thorough understanding of the electrochemical interface at the atomic level. Towards this goal, the use of density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied widely in the past 15 years. In the calculation of electrochemical reaction energetics using GGA-DFT, it is frequently implicitly assumed that ions in the Helmholtz plane have unit charge. However, the ion charge is observed to be fractional near the interface through both a capacitor model and through Bader charge partitioning. In this work, we show that this spurious charge transfer can be effectively mitigated by continuum charging of the electrolyte. We then show that, similar to hydronium, the observed fractional charge of hydroxide is not due to a GGA level self-interaction error, as the partial charge is observed even when using hybrid level exchange–correlation functionals.

Related Literature

Single crystal growth and intrinsic anomalous Hall effect of Cr2.70Se0.60Te3.40 ferromagnetic crystals

Muhammad Younis, Hao Wu, Li Yang, Luji Li, Gaojie Zhang, Wen Jin, Hasan Raza, Shahid Atiq, Wenfeng Zhang

2023-06-01 Paper

DOI: 10.1039/D3CE00203A

Nanocomposites of bacterial cellulose nanofibers and chitin nanocrystals: fabrication, characterization and bactericidal activity

Núria Butchosa, Christian Brown, Lars A. Berglund, Vincent Bulone

2013-09-17 Paper

DOI: 10.1039/C3GC41700J

Uranium extraction from seawater: material design, emerging technologies and marine engineering

Yi Xie, Zeyu Liu, Yiyun Geng, Ning Wang, Yanpei Song, Xiaolin Wang, Jing Chen, Jianchen Wang, Shengqian Ma, Gang Ye

2022-11-30 Review Article

DOI: 10.1039/D2CS00595F

Novel fluorene-based functional ‘click polymers’ for quasi-solid-state dye-sensitized solar cells

Md. Anwarul Karim, Yong-Rae Cho, Jin Su Park, Sung Chul Kim, Hee Joo Kim, Jae Wook Lee, Yeong-Soon Gal, Sung-Ho Jin

2008-03-06 Communication

DOI: 10.1039/B800032H

High coke deposition resistance by Cr loading on zeolite defects: reduced regeneration in cracking reactions

Shinya Kokuryo, Kazuya Tamura, Koji Miyake, Yoshiaki Uchida, Manabu Miyamoto, Yasunori Oumi, Atsushi Mizusawa, Tadashi Kubo, Norikazu Nishiyama

2022-10-17 Communication

DOI: 10.1039/D2CY00506A

Back cover

2023-09-27 Cover

DOI: 10.1039/D3SC90190D

Dearomatization of benzopyrylium triflates with sulfoxonium ylides

Alexandria N. Leveille, Marissa M. Allegrezza, Kalen Laybourn, Anita E. Mattson

2022-09-27 Communication

DOI: 10.1039/D2CC02023H

Inside back cover

2023-09-27 Cover

DOI: 10.1039/D3SC90189K

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

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.