Estimation of electrochemical cell potentials and reaction energies using Fermi energies

Literature Information

Publication Date 2021-11-22
DOI 10.1039/D1CP04800G
Impact Factor 3.676
Authors

Mohammad Mahdi Kalantarian, Amir Haghipour


View Original

Abstract

This paper suggests that cell voltage and reaction energy can be estimated using the difference between the Fermi energies of the products and reactants. DFT calculations for important Li-ion cathode case studies show that the Fermi approach is adequate. The GGA method makes better approximations than the GGA+U and internal energy approaches.

Related Literature

Contents list

Front/Back Matter

DOI: 10.1039/C8CP91838D

An in situ DRIFTS mechanistic study of CeO2-catalyzed acetylene semihydrogenation reaction

Tian Cao, Rui You, Xuanyu Zhang, Shilong Chen, Dan Li, Zhenhua Zhang, Weixin Huang

2018-03-08 Paper

DOI: 10.1039/C8CP00668G

Theoretical study of radiative and nonradiative decay rates for Cu(i) complexes with double heteroleptic ligands

Yuannan Chen, Aimin Ren, Zhongyue Yang, Tengfei He, Xiaoli Ding, Hongxing Zhang, Luyi Zou

2018-03-07 Paper

DOI: 10.1039/C8CP00525G

Surface morphologies of spherical polyelectrolyte brushes induced by trivalent salt ions

Qing-Hai Hao, Gang Xia, Hong-Ge Tan, Er-Qiang Chen, Shuang Yang

2018-09-20 Paper

DOI: 10.1039/C8CP04235G

Inside front cover

Cover

DOI: 10.1039/C8CP90071J

Structural and electronic properties of a van der Waals heterostructure based on silicene and gallium selenide: effect of strain and electric field

Nguyen N. Hieu, Le M. Bui, Huynh V. Phuc, Bui D. Hoi, B. Amin, Chuong V. Nguyen

2018-10-30 Paper

DOI: 10.1039/C8CP05588B

Inside front cover

Cover

DOI: 10.1039/C8CP91894E

Assignment of photoelectron spectra of intramolecular silicon complexes: 1-vinyl- and 1-phenylsilatranes

Elena F. Belogolova, Evgeniya P. Doronina, Valery F. Sidorkin

2018-09-28 Paper

DOI: 10.1039/C8CP04582H

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.