Correction methods for first-principles calculations of the solution enthalpy of gases and compounds in liquid metals

Literature Information

Publication Date 2021-11-26
DOI 10.1039/D1CP02450G
Impact Factor 3.676
Authors

Junhyoung Gil, Takuji Oda


View Original

Abstract

Liquid metals (LMs) have a wide range of engineering applications, such as in coolants, batteries, and flexible electronics. While accurate calculation methods for thermodynamic properties based on density functional theory (DFT) have been extensively developed for solid materials, including methods to correct identified systematic errors, almost no attempt has been made for LMs. In the present study, four correction methods for the first-principles calculation of the solution enthalpy of gases and compounds in LMs are proposed, namely, Correction-1, using the experimental binding energy of an impurity gas molecule; Correction-2, additionally using the experimental enthalpy of formation of a solid compound composed of LM and gas-impurity elements; Correction-3, using the concept of the fitted elemental-phase reference energies (FERE) method; and Correction-4, using the concept of the coordination corrected enthalpies (CCE) method. The performance of each method is examined with hydrogen, nitrogen, oxygen, and iodine gases and their sodium compounds in liquid sodium, and the operating principle of each method is clarified. In general, the four correction methods effectively reduce the calculation error, and Correction-2 reduces the error to less than 10 kJ mol−1, while the uncorrected errors are up to several tens of kJ mol−1. This study demonstrates that, with appropriate correction, the DFT calculation of the solution enthalpy of impurities in LMs can achieve the same level of accuracy as in precise experiments.

Related Literature

Understanding the electromagnetic interaction of metal organic framework reactants in aqueous solution at microwave frequencies

Juliano Katrib, Paula A. Palade, Neil R. Champness, Samuel W. Kingman

2016-01-29 Paper

DOI: 10.1039/C5CP05426E

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs

Oriol Lamiel-García, Jin Yong Lee, Francesc Illas

2016-04-01 Paper

DOI: 10.1039/C6CP00912C

Charge carrier dynamics of methylammonium lead iodide: from PbI2-rich to low-dimensional broadly emitting perovskites

Johannes R. Klein, Oliver Flender, Mirko Scholz, Kawon Oum, Thomas Lenzer

2016-03-14 Paper

DOI: 10.1039/C5CP07167D

Linkage-specific conformational ensembles of non-canonical polyubiquitin chains

Carlos A. Castañeda, Apurva Chaturvedi, Christina M. Camara, Joseph E. Curtis, Susan Krueger, David Fushman

2015-09-21 Paper

DOI: 10.1039/C5CP04601G

Correction: Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts

Shin-ichi Yamazaki, Yusuke Yamada, Sahori Takeda, Midori Goto, Tsutomu Ioroi, Zyun Siroma, Kazuaki Yasuda

2016-04-15 Correction

DOI: 10.1039/C6CP90101H

Effect of environment on iodine oxidation state and reactivity with aluminum

Dylan K. Smith, Jena McCollum, Michelle L. Pantoya

2016-03-30 Paper

DOI: 10.1039/C5CP06998J

Probing the thermal stability and the decomposition mechanism of a magnesium–fullerene polymer via X-ray Raman spectroscopy, X-ray diffraction and molecular dynamics simulations

Matteo Aramini, Johannes Niskanen, Daniele Pontiroli, Abdurrahman Musazay, Michael Krisch, Mikko Hakala, Simo Huotari

2016-01-13 Paper

DOI: 10.1039/C5CP07783D

Electronic transport properties of ultra-thin Ni and Ni–C nanowires

Leining Zhang, Weikang Wu, Yi Zhou, Hongru Ren, Jichen Dong, Hui Li

2016-01-21 Paper

DOI: 10.1039/C5CP07641B

Electrophoresis of pH-regulated nanoparticles: impact of the Stern layer

Lanju Mei, Tzung-Han Chou, Yu-Shen Cheng, Ming-Jiang Huang, Li-Hsien Yeh, Shizhi Qian

2015-10-14 Paper

DOI: 10.1039/C5CP05728K

Front cover

Cover

DOI: 10.1039/C6CP90036D

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.