First-principles study of the structure of water layers on flat and stepped Pb electrodes

Scholarly Works

• Wang, F.-T.; Cheng, J. Investigating water structure and dynamics at metal/water interfaces from classical, ab initio to machine learning molecular dynamics. Current Opinion in Electrochemistry 2024, 49, 101605. doi:10.1016/j.coelec.2024.101605
• Chun, H.-J.; Morankar, A.; Zeng, Z.; Greeley, J. Solvation Enthalpy Determination for Aqueous-Phase Reaction Adsorbates Using Ab Initio Molecular Dynamics-Based Structure Sampling. The Journal of Physical Chemistry C 2024, 128, 1621–1632. doi:10.1021/acs.jpcc.3c06870
• Cheong, O.; Bornhake, T.; Zhu, X.; Eikerling, M. H. Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces. ChemSusChem 2023, 16, e202300885. doi:10.1002/cssc.202300885
• Gomes-Filho, M. S.; Pereira, A. O.; Feliciano, G. T.; Pedroza, L. S.; Coutinho-Neto, M. D. Extending the applicability of popular force fields for describing water/metal interfaces: application to water/Pd(111). Physica Scripta 2022, 98, 15009–015009. doi:10.1088/1402-4896/aca5be
• Cheong, O.; Eikerling, M. H.; Kowalski, P. M. Water structures on Pb(100) and (111) surface studied with the Interface force field. Applied Surface Science 2022, 589, 152838. doi:10.1016/j.apsusc.2022.152838
• Lin, X.; Shao, A.; Hua, M.; Tian, X. A first-principles study of water adsorbed on flat and stepped silver surfaces. Physical chemistry chemical physics : PCCP 2022, 24, 6803–6810. doi:10.1039/d1cp04618g
• Li, P.; Liu, Y.; Chen, S. Microscopic EDL structures and charge-potential relation on stepped platinum surface: Insights from the ab initio molecular dynamics simulations. The Journal of chemical physics 2022, 156, 104701. doi:10.1063/5.0080104
• Groß, A.; Sakong, S. Ab Initio Simulations of Water/Metal Interfaces. Chemical reviews 2022, 122, 10746–10776. doi:10.1021/acs.chemrev.1c00679
• Zhao, D.; Liu, F.; Duan, X.; Sun, D. Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces. Computational Materials Science 2022, 201, 110863. doi:10.1016/j.commatsci.2021.110863
• Le, J.-B.; Yang, X.-H.; Zhuang, Y.-B.; Wang, F.; Cheng, J. Atomic‐Scale Modelling of Electrochemical Systems; Wiley, 2021; pp 173–200. doi:10.1002/9781119605652.ch5
• Lin, X.; Tian, X.; Song, L.; Hua, M.; Gross, A. Restructuring of Lead Electrodes upon Adsorption of NO3– Anions Studied from First-Principles and Its Relevance for the Operation of Lead Quantum Switches. The Journal of Physical Chemistry C 2021, 125, 17962–17970. doi:10.1021/acs.jpcc.1c04352
• Rojas-Chávez, H.; Miralrio, A.; Cruz-Martínez, H.; Carbajal-Franco, G.; Valdés-Madrigal, M. A. Oriented-Attachment- and Defect-Dependent PbTe Quantum Dots Growth: Shape Transformations Supported by Experimental Insights and DFT Calculations. Inorganic chemistry 2021, 60, 7196–7206. doi:10.1021/acs.inorgchem.1c00259
• Wain, A. J.; Dickinson, E. J. F. Nanoscale characteristics of electrochemical systems. Frontiers of Nanoscience; Elsevier, 2021; Vol. 18, pp 1–48. doi:10.1016/b978-0-12-820055-1.00008-3
• Le, J.-B.; Cheng, J. Modeling electrochemical interfaces from ab initio molecular dynamics: water adsorption on metal surfaces at potential of zero charge. Current Opinion in Electrochemistry 2020, 19, 129–136. doi:10.1016/j.coelec.2019.11.008
• Groß, A. Surface and Interface Science; Wiley, 2020; pp 471–515. doi:10.1002/9783527680603.ch56
• Gao, H.; Song, L.; Niu, J.; Zhang, C.; Kou, T.; Sun, Y.; Qin, J.; Peng, Z.; Zhang, Z. Understanding the boosted sodium storage behavior of a nanoporous bismuth-nickel anode using operando X-ray diffraction and density functional theory calculations. Journal of Materials Chemistry A 2019, 7, 13602–13613. doi:10.1039/c9ta03810h
• Le, J.-B.; Cuesta, A.; Cheng, J. The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics. Journal of Electroanalytical Chemistry 2018, 819, 87–94. doi:10.1016/j.jelechem.2017.09.002
• Bu, Y.; Cui, T.-T.; Zhao, M.; Zheng, W.; Gao, W.; Jiang, Q. Evolution of Water Structures on Stepped Platinum Surfaces. The Journal of Physical Chemistry C 2018, 122, 604–611. doi:10.1021/acs.jpcc.7b10329
• Eslamibidgoli, M. J.; Groß, A.; Eikerling, M. Surface configuration and wettability of nickel(oxy)hydroxides: a first-principles investigation. Physical chemistry chemical physics : PCCP 2017, 19, 22659–22669. doi:10.1039/c7cp03396f
• Sakong, S.; Groß, A. Methanol Oxidation on Pt(111) from First-Principles in Heterogeneous and Electrocatalysis. Electrocatalysis 2017, 8, 577–586. doi:10.1007/s12678-017-0370-1

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