Journal article
Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study
Surface science, Vol.750, 122578
12/2024
DOI: 10.1016/j.susc.2024.122578
Abstract
•First-principles DFT modeling of nitrobenzene adsorption on the Ag(111) surface.•Nitrobenzene preferentially adsorbs to HCP sites on the Ag(111) surface.•Hybridization of O (p) and Ag (d) orbitals enhances adsorption.•Nitrobenzene adsorption weakens at higher states of electronic charge.
This study explores the potential of nitrobenzene as an anolyte material for nonaqueous redox flow batteries (RFBs) by theoretically examining its low-coverage adsorption behavior on neutral and charged Ag(111) model electrode surfaces. At the low coverage limit, DFT calculations show a preference for nitrobenzene to adsorb parallel to the surface, with the benzene ring and nitro group centered over HCP sites. Interactions between nitrobenzene and the surface were analyzed using induced charge density analysis, Bader charge analysis, and projected density of states (PDOS). It was found that nitrobenzene adsorbs primarily through van der Waals interactions with the surface. As nitrobenzene accumulates negative charge, the strength of adsorption diminishes. Understanding the electrode-electrolyte interface is crucial for enhancing RFB electrochemical performance, and this study sheds light on nitrobenzene's interaction with a model Ag electrode.
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Details
- Title: Subtitle
- Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study
- Creators
- Amelia K. Sweet - Department of Chemistry, University of Iowa, Iowa City, IA, 52242, USASara E. Mason - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Surface science, Vol.750, 122578
- DOI
- 10.1016/j.susc.2024.122578
- ISSN
- 0039-6028
- eISSN
- 1879-2758
- Publisher
- Elsevier B.V
- Grant note
- National Science Foundation (NSF): 2019574 U.S. Department of Energy Office of Science User Facility, at Brookhaven National Laboratory: DE-SC0012704
AKS acknowledges funding support provided by the National Science Foundation (NSF) under Cooperative Agreement Number 2019574. This work used the Theory and Computation facility of the Center for Func-tional Nanomaterials (CFN) , which is a U.S. Department of Energy Office of Science User Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. Computational support was provided in part by the University of Iowa.
- Language
- English
- Date published
- 12/2024
- Academic Unit
- Chemistry
- Record Identifier
- 9984701408202771
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