Andrea Resta

Synchrotron soleil

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Alessandro Coati

Synchrotron soleil

Edvin Lundgren

Lund University

Alina Vlad

Synchrotron soleil

Y. Garreau

Synchrotron soleil

Johan Gustafson

Lund University

Rasmus Westerström

Lund University

G. Le Lay

Physique des interactions ioniques et moléculaires

J. N. Andersen

Lund University

Patrick Vogt

Cornell University

Anders Mikkelsen

Lund University

Cooperative Institutions

Centre National de la Recherche Scientifique

201

Sorbonne Université

Commissariat à l'Énergie Atomique et aux Énergies Alternatives

Synchrotron soleil

Université Paris-Saclay

European Synchrotron Radiation Facility

Lund University

Université Paris Cité

Institut des NanoSciences de Paris

Université Paris-Sud

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Surface structure and reactivity of Pd(100) during CO oxidation near ambient pressures

Physical Chemistry Chemical Physics (2011)

Richard M. van Rijn Olivier Balmès Andrea Resta D. Wermeille Rasmus Westerström

The surface structure of Pd(100) during CO oxidation was measured using a combination of a flow reactor and in situ surface X-ray diffraction coupled to a large-area 2-dimensional detector. The surface structure was measured for P(O(2))/P(CO) ratios between 0.6 and 10 at a fixed total gas pressure of 200 mbar and a fixed CO pressure of 10 ± 1 mbar. In conjunction with the surface structure the reactivity of the surface was also determined. For all P(O(2))/P(CO) ratios the surface was found to oxidize above a certain temperature. Three different types of oxides were observed: the surface oxide, an epitaxial layer of bulk-like PdO, and a non-epitaxial layer of bulk-like PdO. As soon as an oxide was present the reactivity of the surface was found to be mass transfer limited by the flux of CO molecules reaching the surface.

Reactivity

10.1039/c1cp20989b

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Citations (108)

Low-temperature methane oxidation over single crystal Pd(100)

Johan E. Gustafsson Anders Hellman Andrea Resta Sara Blomberg Natalia M. Martin

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Ammonia Oxidation over a Pt₂₅Rh₇₅(001) Model Catalyst Surface: An Operando Study

The Journal of Physical Chemistry C (2020)

Andrea Resta Uta Hejral Sara Blomberg Stefano Albertin Alina Vlad

The ammonia oxidation reaction over a PtRh binary alloy has been studied with a surface science approach by operando techniques such as near-ambient pressure X-ray photoemission spectroscopy (NAP-XPS) and surface X-ray diffraction (SXRD) combined with mass spectrometry. The article will explore the surface evolution across five different oxygen to ammonia ratios in the millibar regime for two different temperatures. The presented data set allows us to link variations in the atomic structures measured by diffraction methods and surface species information from NAP-XPS to reaction products in the gas phase. We will show that NO production coincides with significant changes of the surface structure and the formation of a RhO2 surface oxide. It was also observed that the RhO2 surface oxide only fully forms when the nitrogen signal in the N1s has disappeared.

10.1021/acs.jpcc.0c07128

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Pseudo-2-Fold Surface of the Al₁₃Co₄ Catalyst: Structure, Stability, and Hydrogen Adsorption

ACS Applied Materials & Interfaces (2020)

Corentin Chatelier Y. Garreau Alina Vlad J. Ledieu Andrea Resta

A few low-order approximants to decagonal quasicrystals have been shown to provide excellent activity and selectivity for the hydrogenation of alkenes and alkynes. It is the case for the Al13Co4 compound, for which the catalytic properties of the pseudo-2-fold orientation have been revealed to be among the best. A combination of surface science studies, including surface X-ray diffraction, and calculations based on density functional theory is used here to derive an atomistic model for the pseudo-2-fold o-Al13Co4 surface, whose faceted and columnar structure is found very similar to the one of the 2-fold surface of the d-Al–Ni-Co quasicrystal. Facets substantially stabilize the system, with energies in the range 1.19–1.31 J/m2, i.e., much smaller than the ones of the pseudo-10-fold (1.49–1.68 J/m2) and pseudo-2-fold (1.66 J/m2) surfaces. Faceting is also a main factor at the origin of the Al13Co4 catalytic performances, as illustrated by the comparison of the pseudo-10-fold, pseudo-2-fold and facet potential energy maps for hydrogen adsorption. This work gives insights toward the design of complex intermetallic catalysts through surface nanostructuration for optimized catalytic performances.

10.1021/acsami.0c09702

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Revealing the Epitaxial Interface between Al₁₃Fe₄ and Al₅Fe₂ Enabling Atomic Al Interdiffusion

ACS Applied Materials & Interfaces (2023)

Corentin Chatelier Kanika Anand P. Gille Marie-Cécile de Weerd J. Ledieu

Steel is the most commonly manufactured material in the world. Its performances can be improved by hot-dip coating with the low weight aluminum metal. The structure of the Al∥Fe interface, which is known to contain a buffer layer made of complex intermetallic compounds such as Al5Fe2 and Al13Fe4, is crucial for the properties. On the basis of surface X-ray diffraction, combined with theoretical calculations, we derive in this work a consistent model at the atomic scale for the complex Al13Fe4(010)∥Al5Fe2(001) interface. The epitaxial relationships are found to be [130]Al5Fe2∥[010]Al13Fe4 and [1 1̅0]Al5Fe2 ∥[100]Al13Fe4. Interfacial and constrained energies, as well as works of adhesion, calculated for several structural models based on density functional theory, identify the lattice mismatch and the interfacial chemical composition as main factors for the stability of the interface. Molecular dynamics simulations suggest a mechanism of Al diffusion to explain the formation of the complex Al13Fe4 and Al5Fe2 phases at the Al∥Fe interface.

Atomic units

Lattice (music)

Atomic diffusion

10.1021/acsami.2c22886

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From the Surface Structure to Catalytic Properties of Al₅Co₂(21̅0): A Study Combining Experimental and Theoretical Approaches

The Journal of Physical Chemistry (2020)

Corentin Chatelier Y. Garreau L. Piccolo Alina Vlad Andrea Resta

Replacing noble metal catalysts with inexpensive, environmentally harmless, active, selective, and stable substitutes is a great challenge for the chemical industry. In this paper, the noble metal-free Al₅Co₂(210) complex intermetallic surface is experimentally identified as active and selective for the semihydrogenation of butadiene. The catalyst surface structure and chemical composition are determined by experimental techniques—surface X-ray diffraction (SXRD) and scanning tunneling microscopy—combined with ab initio calculations. Theoretical investigations of the adsorption properties under reaction conditions demonstrate that the surface Co atomic density drastically impacts the thermodynamic feasibility of the hydrogenation reaction, and they provide information on the reaction mechanism. This work offers insights into the rational design of Al-based catalysts for hydrocarbon hydrogenation reactions.

Noble metal

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Complex Interaction of Hydrogen with the RuO₂(110) Surface

The Journal of Physical Chemistry C (2007)

Marcus Knapp Daniela Crihan Ari P. Seitsonen Edvin Lundgren Andrea Resta

Using a variety of dedicated surface sensitive techniques, we studied the interaction of hydrogen with bare and adsorbate modified RuO2(110) surfaces on the atomic scale. Hydrogen interacts strongly with the undercoordinated O atoms, thereby forming hydroxyl groups and passivating available oxygen species on the oxide surface, for instance, for the catalytic CO oxidation reaction. Temperature programmed reaction and desorption elucidate the complex reaction behavior of hydrogen with O precovered RuO2(110), including the hydrogen transfer reaction between the different kinds of undercoordinated surface oxygen atoms. Hydroxyl, water species, and hydrogen transfer are identified with high-resolution O1s core level spectroscopy by comparison with density functional theory (DFT) calculated O1s core level shifts. DFT calculations provide adsorption energies, atomic geometries, as well as diffusion barriers of H atoms on the RuO2(110) surface.

10.1021/jp0667339

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Deep metallic interdiffusion in a model ferromagnetic/molecular system

Physical Review Materials (2019)

Cynthia Fourmental Amandine Bellec Vincent Repain Jérôme Lagoute Cyril Chacon

Understanding the structure of ferromagnetic/molecular interfaces obtained by the deposition of metal on a molecular layer is a key parameter to master for the development of molecular spintronic devices. Here we studied by means of grazing incidence x-ray diffraction and x-ray reflectivity a model $\mathrm{Co}/{\mathrm{C}}_{60}/\mathrm{Co}(0001)$ system. Prior to Co deposition, the grown ${\mathrm{C}}_{60}$ layer is crystallized in a face centered cubic lattice with the presence of two twins. The Co overlayer, presenting a polycrystalline hexagonal close packed structure with stacking faults, induces an amorphization of the topmost ${\mathrm{C}}_{60}$ layers. Most importantly, we observe a deep diffusion of Co atoms in the octahedral sites of the crystallized ${\mathrm{C}}_{60}$ film which could strongly affect the spin transport properties of the molecular layer and thus the magnetoresistance of the final device.

Overlayer

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10.1103/physrevmaterials.3.083603

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The role of steps in surface catalysis and reaction oscillations

Nature Chemistry (2010)

Bas L. M. Hendriksen Marcelo Ackermann Richard M. van Rijn D. Stoltz Ioana Popa

10.1038/nchem.728

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Citations (199)

Preferential orientations of FeRh nanomagnets deposited on a BaTiO3 epitaxial thin film

Physical review. B./Physical review. B (2024)

A. Reyes-Contreras Guillermo Herrera Pierre Capiod Damien Le Roy V. Dupuis

Size-selected FeRh clusters have been deposited at low energy and under ultra-high vacuum conditions, on a ${\mathrm{BaTiO}}_{3}$ epitaxial thin film. Using x-ray diffraction in grazing incidence configuration, we have observed the chemical ordering of FeRh nanoparticles into the chemically ordered B2 phase after annealing, while a reciprocal space mapping indicates that particles, despite their random deposition, are finally adopting preferential orientations reflecting an atomic ordering with the ${\mathrm{BaTiO}}_{3}$ crystal. In addition to the usual epitaxy relationship observed for FeRh thin films, an unexpected orientation is detected (${45}^{\ensuremath{\circ}}$ in-plane rotation, leading to a new cube-on-cube epitaxy relationship), which must be specific to nanosized FeRh particles.

10.1103/physrevb.109.245410

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Citations (1)