Ab initio simulations of water/metal interfaces
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
Visualizing interfacial collective reaction behaviour of Li–S batteries
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 …
batteries are considered promising candidates for advanced energy-storage systems …
Molecular origin of negative component of Helmholtz capacitance at electrified Pt (111)/water interface
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 …
of areas including electrochemistry and colloid science. With tremendous efforts devoted to …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
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 …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
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 …
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 …
strategy to sustain pressing renewable energy demands and to address climate change …
Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics
Unraveling the atomistic structures of electric double layers (EDL) at electrified interfaces is
of paramount importance for understanding the mechanisms of electrocatalytic reactions …
of paramount importance for understanding the mechanisms of electrocatalytic reactions …
Flexible and Extensive Platinum Ion Gel Condensers for Programmable Catalysis
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 …
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
Understanding the adsorption mechanisms of organic corrosion inhibitors at metal/water
interfaces is crucial for designing corrosion inhibitors. Imidazole adsorption at copper/water …
interfaces is crucial for designing corrosion inhibitors. Imidazole adsorption at copper/water …
The role of the water contact layer on hydration and transport at solid/liquid interfaces
Understanding the structure in the nanoscopic region of water that is in direct contact with
solid surfaces, so-called contact layer, is key to quantifying macroscopic properties that are …
solid surfaces, so-called contact layer, is key to quantifying macroscopic properties that are …