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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 PDFXPS Investigation of Co-Ni Oxidized Compounds Surface Using Peak-On-Satellite Ratio. Application to CoNi Passive Layer Structure and Composition.
ACS Omega
October 2024
University Paris Est Créteil, CNRS, ICMPE, UMR 7182, 2 rue Henri Dunant, Thiais 94320, France.
XPS data processing for cobalt and nickel core-level peaks can be complicated. This is especially true when analyzing a mixture of oxide/oxyhydroxide/hydroxide compounds of these metals. The objective of this study is to develop a method for decomposing XPS spectra of 2p core levels for nickel and cobalt-oxidized compounds.
View Article and Find Full Text PDFNear-Ambient Pressure Oxidation of Silver in the Presence of Steps: Electrophilic Oxygen and Sulfur Impurities.
ACS Catal
September 2024
ALBA Synchrotron Light Source, Cerdanyola del Vallès, Barcelona 08290, Spain.
The oxidation of Ag crystal surfaces has recently triggered strong controversies around the presence of sulfur impurities that may catalyze reactions, such as the alkene epoxidations, especially the ethylene epoxidation. A fundamental challenge to achieve a clear understanding is the variety of procedures and setups involved as well as the particular history of each sample. Especially, for the often-used X-ray photoemission technique, product detection, or photoemission peak position overlap are problematic.
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