Emerging atomistic modeling methods for heterogeneous electrocatalysis

Z Levell, J Le, S Yu, R Wang, S Ethirajan… - Chemical …, 2024 - ACS Publications
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …

The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory

JD Elliott, AA Papaderakis, RAW Dryfe… - Journal of Materials …, 2022 - pubs.rsc.org
The physical-chemistry of the graphene/aqueous–electrolyte interface underpins the
operational conditions of a wide range of devices. Despite its importance, this interface is …

Molecular dynamics simulations of electrochemical interfaces

L Zeng, J Peng, J Zhang, X Tan, X Ji, S Li… - The Journal of Chemical …, 2023 - pubs.aip.org
Molecular dynamics (MD) simulations have become a powerful tool for investigating
electrical double layers (EDLs), which play a crucial role in various electrochemical devices …

A multi-data-driven procedure towards a comprehensive understanding of the activated carbon electrodes performance (using for supercapacitor) employing ANN …

M Rahimi, MH Abbaspour-Fard, A Rohani - Renewable Energy, 2021 - Elsevier
Biomass resources are intensively used as economical and green-reserve precursor
preparation of sustainable carbon materials used in supercapacitors. The synthetic …

Specific ion effects at graphitic interfaces

C Zhan, MR Cerón, SA Hawks, M Otani… - Nature …, 2019 - nature.com
Improved understanding of aqueous solutions at graphitic interfaces is critical for energy
storage and water desalination. However, many mechanistic details remain unclear …

Design of supercapacitor electrodes using molecular dynamics simulations

Z Bo, C Li, H Yang, K Ostrikov, J Yan, K Cen - Nano-micro letters, 2018 - Springer
Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy
storage and have attracted strong interest due to their outstanding properties. Rational …

Modelling electrified microporous carbon/electrolyte electrochemical interface and unraveling charge storage mechanism by machine learning accelerated molecular …

Y Zhang, H Huang, J Tian, C Li, Y Jiang, Z Fan… - Energy Storage …, 2023 - Elsevier
Ion storage in electric double layer (EDL) of microporous carbon (< 1 nm) has been
demonstrated to be a partially desolvated structure, leading to a capacitance increase. Due …

Optimization of ionic-liquid based electrolyte concentration for high-energy density graphene supercapacitors

SI Wong, H Lin, J Sunarso, BT Wong, B Jia - Applied Materials Today, 2020 - Elsevier
Electrolyte properties play an important role to determine the capacitive performance of
electric double-layer capacitors (EDLCs), especially the specific capacitance and energy …

Comparing supercapacitors with graphene/graphyne electrodes and [Bmim][PF6],[Emim][BF4],[Ch][Gly] and [Pyr][Tfsi] ionic liquids using molecular dynamics

H de Araujo Chagas, EE Fileti, G Colherinhas - Journal of Molecular …, 2023 - Elsevier
Two-dimensional carbon materials, such as graphene and graphyne, have been very
relevant in the context of energy storage applications. Such materials have unique physical …

Ionic liquids and Graphene: The ultimate combination for High-Performance supercapacitors

A Ghahari, H Raissi - Journal of Molecular Liquids, 2024 - Elsevier
Ionic liquids (ILs), due to their tunable propensities and properties, are discussed as a new
class of solvents for scientific and industrial applications. Develo** novel processes and …