Ab initio simulations of water/metal interfaces

A Groß, S Sakong - Chemical reviews, 2022 - ACS Publications
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Visualizing interfacial collective reaction behaviour of Li–S batteries

S Zhou, J Shi, S Liu, G Li, F Pei, Y Chen, J Deng… - Nature, 2023 - nature.com
Benefiting from high energy density (2,600 Wh kg− 1) and low cost, lithium–sulfur (Li–S)
batteries are considered promising candidates for advanced energy-storage systems …

[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations

TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin… - The Journal of …, 2020 - pubs.aip.org
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Molecular origin of negative component of Helmholtz capacitance at electrified Pt (111)/water interface

JB Le, QY Fan, JQ Li, J Cheng - Science advances, 2020 - science.org
Electrified solid/liquid interfaces are the key to many physicochemical processes in a myriad
of areas including electrochemistry and colloid science. With tremendous efforts devoted to …

Electric double layer structure in electrocatalytic carbon dioxide reduction

T Luo, K Liu, J Fu, S Chen, H Li… - Advanced Energy and …, 2023 - Wiley Online Library
Environmental degradation and climate change caused by excessive CO2 emissions have
become the most serious challenges facing humanity. The electrocatalytic CO2 reduction …

In situ spectroelectrochemical probing of CO redox landscape on copper single-crystal surfaces

F Shao, JK Wong, QH Low… - Proceedings of the …, 2022 - National Acad Sciences
Electrochemical reduction of CO (2) to value-added chemicals and fuels is a promising
strategy to sustain pressing renewable energy demands and to address climate change …

Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics

JB Le, A Chen, L Li, JF **ong, J Lan, YP Liu… - Jacs Au, 2021 - ACS Publications
Unraveling the atomistic structures of electric double layers (EDL) at electrified interfaces is
of paramount importance for understanding the mechanisms of electrocatalytic reactions …

Flexible and Extensive Platinum Ion Gel Condensers for Programmable Catalysis

TM Onn, KR Oh, DZ Adrahtas, JK Soeherman… - ACS …, 2023 - ACS Publications
Catalytic condensers composed of ion gels separating a metal electrode from a platinum-on-
carbon active layer were fabricated and characterized to achieve more powerful, high …

Understanding the adsorption of imidazole corrosion inhibitor at the copper/water interface by ab initio molecular dynamics

X Guo, X Zhang, L Ma, Y Li, J Le, Z Fu, L Lu, D Zhang - Corrosion Science, 2024 - Elsevier
Understanding the adsorption mechanisms of organic corrosion inhibitors at metal/water
interfaces is crucial for designing corrosion inhibitors. Imidazole adsorption at copper/water …

Platinum graphene catalytic condenser for millisecond programmable metal surfaces

TM Onn, SR Gathmann, S Guo… - Journal of the …, 2022 - ACS Publications
Accelerating catalytic chemistry and tuning surface reactions require precise control of the
electron density of metal atoms. In this work, nanoclusters of platinum were supported on a …