Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach

Yoo, Su-Hyun; Lee, Ji Hwan; Jung, Young-Kwang; Soon, Aloysius

doi:10.1103/physrevb.93.035434

Cited by 34 publications

(16 citation statements)

References 45 publications

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“…To verify the most stable configurations of CPF on Ag clusters and the nature of adsorption processes, the adsorption of CPF on extended surface of Ag(111) facet using the periodic-repeated slabs model is subsequently examined by VASP calculations. Since the size of our synthesized Ag particles in this study is larger than 10 nm, the presence of the Ag(111) facet will be dominant, as has been reported in earlier studies, − and consistent with the most stable Ag(111) surface among all exposed surfaces of Ag particle. − Therefore, the result obtained on this Ag(111) slabs is representative for the real Ag nanoparticle. Different adsorption configurations of CPF on Ag(111) surface and their corresponding computed adsorption energies are presented in Figure .…”

Section: Results and Discussionsupporting

confidence: 87%

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag₂₀ Cluster Model

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et al. 2020

J. Phys. Chem. C

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Surface enhanced Raman scattering (SERS) experiments and quantum chemical calculations (using density functional theory) on the interactions of chlorpyrifos (CPF), which is an intensively used pesticide, with a roughed silver nanoparticle surface were thoroughly investigated to study the inherent molecular mechanism. Ligand−cluster interaction geometries show that the CPF molecule is mainly adsorbed on the silver surface via both S atom and pyridine ring involving a covalent Ag•••S coordination as well as van der Waals physisorption. Raman vibrational modes of CPF are centered at 474, 632, 678, 1277, and 1551 cm −1 characterizing the P−O−C bending, PS stretching, Cl-ring mode, and pyridine ring stretching, respectively, which are all enhanced when CPF is adsorbed on a silver surface. The concentration-dependent effect of CPF on silver substrates has been reproduced for the first time by coordinating 2 and 3 CPF molecules on an Ag 20 silver cluster model simulated by DFT computations. The intensities of the characteristic peaks of CPF as shown in the calculated SERS spectra are increased by 2 and 3 times with respect to those of the CPF−Ag 20 complex, which indicate a positive influence of high analyst concentration on the SERS signal. This observation can be explained by the electron-donating effect of CPF upon adsorption. The latter donates an electron from its lone pair on S and Cl atoms and a π electron on the SP bond to silver atoms on the surface, and then the positive charge of silver surface is displaced to the CPF moiety via Ag•••S and Ag••• Cl contacts. The information obtained from the adsorption of CPF on silver by SERS is helpful to understand the molecular mechanism of adsorption process involving chlorpyrifos ligand coordinated on silver nanoparticle surfaces. It also contributes to design field detection methods for rapid screening and monitoring of pesticides in environment or agricultural products by using portable detection systems such as paper-based or fiber-based SERS sensors.

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Section: Results and Discussionsupporting

confidence: 87%

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag₂₀ Cluster Model

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et al. 2020

J. Phys. Chem. C

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“…The calculated bulk properties of bulk Cu, α-Sn, and β-Sn are close to the previously reported theoretical and experimental values. For bulk Cu, our calculated lattice constant, a 0 , is 3.64 Å, agreeing well with the established theoretical and experimental values of 3.64 and 3.61 Å, respectively [41][42][43].…”

Section: Resultssupporting

confidence: 88%

Ab initio Surface Phase Diagram of Sn/Cu(001) : Reconciling Experiments with Theory

et al. 2017

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Despite numerous experimental and theoretical studies on the highly miscible Sn=Cuð001Þ system, a conclusive detailed atomic picture of this rich alloy surface phase diagram is still warranted. Depending of the surface coverage of Sn, a rich variety of Sn=Cuð001Þ surface structures may be expected, ranging from the so-called phase I to phase IV. An extreme lack of atomic details about them hinders the overall comprehension of this alloy system. We focus on examining the surface energetics and thermodynamics of the Sn=Cuð001Þ structures to identify the low-energy structures for the experimentally observed phases I-IV. We also discuss the surface electronic structure of these low-energy Sn=Cuð001Þ structures in terms of their surface work functions and surface dipole moments. Finally, we compare the simulated scanningtunneling-microscopy (STM) images of these Sn=Cuð001Þ phases with available experimental STM measurements. We believe this work sets a good theoretical platform for an accurate further investigation of the Sn=Cu bimetallic surface-alloy system for surface-sensitive applications in, e.g., heterogeneous nanocatalysis.

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“…This suggests that such diversity in the degradation rate of the interfaces is associated with the difference in surface energies along certain crystallographic directions. This should mainly originate from the energy differences within argyrodite, since Li(100), Li(110), and Li(111) surface energies are all very similar …”

Section: Results and Discussionmentioning

confidence: 99%

Molecular-Level Insight into the Interfacial Reactivity and Ionic Conductivity of a Li-Argyrodite Li₆PS₅Cl Solid Electrolyte at Bare and Coated Li-Metal Anodes

Golov

Carrasco

2021

ACS Appl. Mater. Interfaces

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Sulfide glasses, with high room-temperature Li-ion conductivities, are a promising class of solid-state electrolytes for all-solid-state batteries. Yet, when in contact with Li metal, our current understanding of important interfacial phenomena such as electrolyte reduction and Li-ion transport is still quite limited, especially at the atomic scale. Here, using first-principles molecular dynamics simulations, we tackle these open questions head-on and examine key interfacial properties of Li-argyrodite Li6PS5Cl electrolyte at bare and coated Li-metal anodes. Specifically, we investigate the role of the interfacial composition and morphology in a number of Li-metal surfaces, including surfaces coated with thin films of Li2Sn5, MoS2, LiF, and Li3P. Our materials models are designed to gain insights into the early stages of interface formation and structural evolution. In addition, by employing a novel topological analysis of procrystal electron density distribution as applied to interfacial solid-state ionics, we thoroughly assess Li-ion conductivity through the investigated interfaces. Our results provide evidence of progressive breaking of P–S bonds in PS4 3– groups and eventual P–P recombination of intermediate species as the main reaction mechanisms of Li6PS5Cl reduction by Li metal. We also predict Li2Sn5 as the most suitable coating to partially prevent the electrolyte degradation while keeping a relatively low interfacial resistance. These findings shed light on the interface chemistry of sulfide-based electrolytes in contact with Li metal and pave the way for rationalizing further computational and experimental studies in the field.

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Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach

Cited by 34 publications

References 45 publications

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag₂₀ Cluster Model

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag₂₀ Cluster Model

Ab initio Surface Phase Diagram of Sn/Cu(001) : Reconciling Experiments with Theory

Molecular-Level Insight into the Interfacial Reactivity and Ionic Conductivity of a Li-Argyrodite Li₆PS₅Cl Solid Electrolyte at Bare and Coated Li-Metal Anodes

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Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach

Cited by 34 publications

References 45 publications

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag20 Cluster Model

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag20 Cluster Model

Ab initio Surface Phase Diagram of Sn/Cu(001) : Reconciling Experiments with Theory

Molecular-Level Insight into the Interfacial Reactivity and Ionic Conductivity of a Li-Argyrodite Li6PS5Cl Solid Electrolyte at Bare and Coated Li-Metal Anodes

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SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag₂₀ Cluster Model

SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag₂₀ Cluster Model

Molecular-Level Insight into the Interfacial Reactivity and Ionic Conductivity of a Li-Argyrodite Li₆PS₅Cl Solid Electrolyte at Bare and Coated Li-Metal Anodes