Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
Melander, M. M. (2021). Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians. Current Opinion in Electrochemistry, 29, Article 100749. https://doi.org/10.1016/j.coelec.2021.100749
Published in
Current Opinion in ElectrochemistryAuthors
Date
2021Copyright
© 2021 the Authors
The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by the application of electrode potential. Recently, theoretical methods and computational approaches within the grand canonical ensemble (GCE) have enabled to explicitly include and control the electrode potential in first principles calculations. In this review, recent advances and future promises of GCE density functional theory and rate theory are discussed. Particular focus is devoted to considering how the GCE methods either by themselves or combined with model Hamiltonians can be used to address intricate phenomena such as solvent/electrolyte effects and nuclear quantum effects to provide a detailed understanding of electrochemical reactions and interfaces.
Publisher
ElsevierISSN Search the Publication Forum
2451-9103Keywords
Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/68776472
Metadata
Show full item recordCollections
Related funder(s)
Research Council of FinlandFunding program(s)
Postdoctoral Researcher, AoF; Academy Project, AoFAdditional information about funding
This work was supported by the Academy of Finland through the projects #317739 and #307853.License
Related items
Showing items with similar title or keywords.
-
Frozen or dynamic? : An atomistic simulation perspective on the timescales of electrochemical reactions
Melander, Marko M. (Elsevier BV, 2023)Electrochemical systems span a wide range of timescales, and several recent works have put forth the idea that the reaction environment should remain frozen and out of equilibrium during electrochemical electron or proton ... -
2023 Roadmap on molecular modelling of electrochemical energy materials
Zhang, Chao; Cheng, Jun; Chen, Yiming; Chan, Maria K. Y.; Cai, Qiong; Carvalho, Rodrigo P.; Marchiori, Cleber F. N.; Brandell, Daniel; Araujo, C. Moyses; Chen, Ming; Ji, Xiangyu; Feng, Guang; Goloviznina, Kateryna; Serva, Alessandra; Salanne, Mathieu; Mandai, Toshihiko; Hosaka, Tomooki; Alhanash, Mirna; Johansson, Patrik; Qiu, Yun-Ze; Xiao, Hai; Eikerling, Michael; Jinnouchi, Ryosuke; Melander, Marko M.; Kastlunger, Georg; Bouzid, Assil; Pasquarello, Alfredo; Shin, Seung-Jae; Kim, Minho M.; Kim, Hyungjun; Schwarz, Kathleen; Sundararaman, Ravishankar (IOP Publishing, 2023)New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and ... -
Approximating constant potential DFT with canonical DFT and electrostatic corrections
Domínguez-Flores, Fabiola; Melander, Marko M. (AIP Publishing, 2023)The complexity of electrochemical interfaces has led to the development of several approximate density functional theory (DFT)-based schemes to study reaction thermodynamics and kinetics as a function of electrode potential. ... -
Synergistic Bimetallic PdNi Nanoparticles : Enhancing Glycerol Electrooxidation While Preserving C3 Product Selectivity
White, Jai; Terekhina, Irina; Campos dos Santos, Egon; Martín-Yerga, Daniel; Pettersson, Lars G. M.; Johnsson, Mats; Cornell, Ann (American Chemical Society (ACS), 2024)Electrochemical conversion of glycerol offers a promising route to synthesize value-added glycerol oxidation products (GOPs) from an abundant biomass-based resource. While noble metals provide a low overpotential for the ... -
Grand Canonical Rate Theory for Electrochemical and Electrocatalytic Systems I : General Formulation and Proton-coupled Electron Transfer Reactions
Melander, Marko M. (Electrochemical Society, 2020)Electrochemical interfaces present a serious challenge for atomistic modelling. Electrochemical thermodynamics are naturally addressed within the grand canonical ensemble (GCE) but the lack of a fixed potential rate theory ...