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Chemical process of hydrogen and formic acid on a Pd-deposited Cu(111) surface studied by high-resolution X-ray photoelectron spectroscopy and density functional theory calculations.
Phys Chem Chem Phys
January 2025
The Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan.
Formic acid (HCOOH) is one of the essential molecules for CO utilization including methanol synthesis and hydrogen carriers. In this study, we have investigated the chemical processes of hydrogen and HCOOH on a dilute-alloy Pd-Cu(111) surface using high-resolution X-ray photoelectron spectroscopy (HR-XPS) and density functional theory (DFT) calculations. The present Pd-Cu(111) surface was prepared at 500 K, and the observed core-level shifts of Pd 3d indicate that Pd atoms were located at the surface and subsurface sites: 335.
View Article and Find Full Text PDFInter- and Intra-Molecular Charge Redistributions in H-Bonded Cyanuric Acid*Melamine (CA*M) Networks: Insight From Core Level Spectroscopy and Natural Bond Orbital Analysis.
Chemistry
December 2024
Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, 34127, Trieste, Italy.
In this work, we elucidate the electronic charge redistributions that occur within the cyanuric acid (CA) and melamine (M) molecules upon formation of the triple H-bond between the imide group of CA and the diaminopyridine group of M. To achieve this, we investigated 2D H-bonded assemblies of M, CA and CA*M grown on the Au(111) surface, using X-ray photoemission (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopies. Compared to the homomolecular networks, the spectra of the mixed sample reveal core level shifts in opposite directions for CA and M, indicating a nearly complementary charge accumulation on the CA molecule and a charge depletion on the M molecule.
View Article and Find Full Text PDFXPS Binding Energy Shifts in 2D TiCT MXene go largely Beyond Intuitive Explanations: Rationalization from DFT Simulations and Experiments.
Small Methods
January 2025
Université de Poitiers, ISAE-ENSMA, CNRS, PPRIME, Poitiers, F-86073, France.
MXenes are prototypes of surface tunable 2D materials with vast potential for properties tuning. Accurately characterizing their surface functionalization and its role in electronic structure is crucial, X-ray photoelectron spectroscopy (XPS) being among the go-to methods to do so. Despite extensive use, XPS analysis remains however intricate.
View Article and Find Full Text PDFCharge Effects and Electron Phonon Coupling in Potassium-Doped Graphene.
ACS Omega
September 2024
Physics Department, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy.
Herewith, we propose a comprehensive study of the vibrational response of chemical doping of free-standing graphene (Gr). Complementary insights on the increased metallicity have been demonstrated by the emerging plasmon excitation in the upper Dirac cone, observed by inelastic electron scattering and core-level photoemission. The electron migration in the π* upper Dirac band unveils an electron-phonon coupling of contaminant-free K-doped Gr, as evidenced by advanced micro-Raman spectroscopy in ultrahigh vacuum ambient.
View Article and Find Full Text PDFInterfacial Engineering over Pt-Calcium Ferrite/2D Carbon Nitride Nanosheet p-n Heterojunctions for Superior Photocatalytic Properties.
ACS Omega
September 2024
Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Colaba, Mumbai 400005, India.
The present study discloses the fabrication of efficient p-n heterojunctions using n-type polymeric bulk carbon nitride (b-CN, = 2.7 eV) or exfoliated nanosheets of carbon nitride (NSCN, = 2.9 eV) with p-type spinel ferrite CaFeO (CFO, = 1.
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