Journal ArticleDOI
Computational electrochemistry: prediction of liquid-phase reduction potentials
TLDR
This article reviews recent developments and applications in the area of computational electrochemistry, focusing on predicting the reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions.Abstract:
This article reviews recent developments and applications in the area of computational electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions. Topics covered include various computational protocols that combine quantum mechanical electronic structure methods (such as density functional theory) with implicit-solvent models, explicit-solvent protocols that employ Monte Carlo or molecular dynamics simulations (for example, Car–Parrinello molecular dynamics using the grand canonical ensemble formalism), and the Marcus theory of electronic charge transfer. We also review computational approaches based on empirical relationships between molecular and electronic structure and electron transfer reactivity. The scope of the implicit-solvent protocols is emphasized, and the present status of the theory and future directions are outlined.read more
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Journal ArticleDOI
Lithium Iodide as a Promising Electrolyte Additive for Lithium–Sulfur Batteries: Mechanisms of Performance Enhancement
TL;DR: Lithium Iodide is reported as a promising electrolyte additive for lithium-sulfur batteries that enhances the cell cycle stability and decreases the cell overpotential and voltage hysteresis.
Journal ArticleDOI
Mechanistic insight into reactivity of sulfate radical with aromatic contaminants through single-electron transfer pathway
Shuang Luo,Zongsu Wei,Dionysios D. Dionysiou,Richard Spinney,Wei-Ping Hu,Liyuan Chai,Zhihui Yang,Tiantian Ye,Ruiyang Xiao +8 more
TL;DR: In this paper, the first step of SET reactions for 76 aromatic contaminants (ACs) with SO4 − was investigated, and it was shown that the Gibbs free energy ( Δ G SET ∘ ) of the reaction increases with a decrease of the electron donating character of the substituents on the ACs.
Journal ArticleDOI
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Konstantinos D. Vogiatzis,Mikhail V. Polynski,Justin K. Kirkland,Jacob Townsend,Ali Hashemi,Chong Liu,Evgeny A. Pidko,Evgeny A. Pidko +7 more
TL;DR: The challenges and capabilities of modern electronic structure methods for studying the reaction mechanisms promoted by 3d transition metal molecular catalysts are discussed, with particular focus on the ways of addressing the multiconfigurational problem in electronic structure calculations and the role of expert bias in the practical utilization of the available methods.
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
TL;DR: In this article, the accuracy of conventional semilocal density functional theory (DFT), the DFT+U method, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for structural parameters, redox react...
References
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Yan Zhao,Donald G. Truhlar +1 more
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