F. Palacio

IMDEA Energy Institute

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Víctor A. de la Peña O’Shea

IMDEA Energy Institute

A. Paduan‐Filho

Universidade de São Paulo

Kelvin H. L. Zhang

Collaborative Innovation Center of Chemistry for Energy Materials

C. C. Becerra

Centro Universitário FEI

Jan P. Hofmann

Eindhoven University of Technology

ÁM

Ángel Millán

Instituto de Nanociencia y Materiales de Aragón

M. C. Morón

Institut Català d'Investigació Química

Javier Campo

Instituto de Nanociencia y Materiales de Aragón

Giulio Gorni

Optica

Nuno J. O. Silva

University of Aveiro

Cooperative Institutions

Consejo Superior de Investigaciones Científicas

Centre National de la Recherche Scientifique

Universidad de Zaragoza

Instituto de Nanociencia y Materiales de Aragón

Universidade de São Paulo

University of Cambridge

Xiamen University

Imperial College London

IMDEA Energy Institute

Madrid Institute for Advanced Studies

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Evaluating the electronic structure and stability of epitaxially grown Sr-doped LaFeO₃ perovskite alkaline O₂ evolution model electrocatalysts

RSC Applied Interfaces (2024)

Chuanmu Tian Clément Maheu Xiao‐Chun Huang F. Palacio M. Major

O 2 evolution activity of La 1− x Sr x FeO 3 depends on the presence of hole states below the conduction-band-minimum, whose stability is compromised by Sr-leaching.

10.1039/d4lf00260a

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Highly Active and Stable Ni/La-Doped Ceria Material for Catalytic CO₂ Reduction by Reverse Water-Gas Shift Reaction

ACS Applied Materials & Interfaces (2022)

M. Consuelo Álvarez‐Galván Pablo G. Lustemberg F. Palacio B. Bachiller‐Baeza Martin Dapena Ospina

The design of an active, effective, and economically viable catalyst for CO2 conversion into value-added products is crucial in the fight against global warming and energy demand. We have developed very efficient catalysts for reverse water-gas shift (rWGS) reaction. Specific conditions of the synthesis by combustion allow the obtention of macroporous materials based on nanosized Ni particles supported on a mixed oxide of high purity and crystallinity. Here, we show that Ni/La-doped CeO2 catalysts─with the "right" Ni and La proportions─have an unprecedented catalytic performance per unit mass of catalyst for the rWGS reaction as the first step toward CO2 valorization. Correlations between physicochemical properties and catalytic activity, obtained using a combination of different techniques such as X-ray and neutron powder diffraction, Raman spectroscopy, in situ near ambient pressure X-ray photoelectron spectroscopy, electron microscopy, and catalytic testing, point out to optimum values for the Ni loading and the La proportion. Density functional theory calculations of elementary steps of the reaction on model Ni/ceria catalysts aid toward the microscopic understanding of the nature of the active sites. This finding offers a fundamental basis for developing economical catalysts that can be effectively used for CO2 reduction with hydrogen. A catalyst based on Ni0.07/(Ce0.9La0.1Ox)0.93 shows a CO production of 58 × 10-5 molCO·gcat-1·s-1 (700 °C, H2/CO2 = 2; selectivity to CO > 99.5), being stable for 100 h under continuous reaction.

Water-gas shift reaction

10.1021/acsami.2c11248

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Domain Matching Epitaxial Growth of In₂O₃ Thin Films on α-Al₂O₃(0001)

Crystal Growth & Design (2012)

Kelvin H. L. Zhang Vlado K. Lazarov Pedro L. Galindo F. Palacio David J. Payne

Oxygen plasma assisted molecular beam epitaxy was used to grow thin films of In2O3 on α-Al2O3(0001) over a range of substrate temperatures between 300 and 750 °C. The crystal structures and morphologies were examined by X-ray diffraction, transmission electron microscopy, and atomic force microscopy. In all cases, the thermodynamically stable body-centered cubic phase bcc-In2O3 predominates in the films, with an epitaxial relationship In2O3(111)∥Al2O3(0001) and In2O3 [11̅10]∥Al2O3[101̅0] determined by matching between the sublattice oxygen atoms in Al2O3(0001) and the In atoms in In2O3(111): this involves a 30° rotation of the epilayer unit cell relative to that of the substrate and a 3:2 coincidence structure. A minority fraction of metastable rhombohedral rh-In2O3(0001) can be stabilized for substrate temperatures below 550 °C due to the similarity in the bonding symmetries between rh-In2O3 and α-Al2O3. Despite the large mismatches between In2O3 and Al2O3 for the two epitaxial systems discussed above (−13.2% for bcc-In2O3 and +15.1% for rh-In2O3), we show that the epitaxy can be maintained in both cases by matching small but different integral multiples of lattice planes of the In2O3 and the substrate at the interface between the two. Thus, the strain is effectively released by dislocations localized at the interface. This so-called domain matching epitaxial growth mode may open up a new route to fabrication of high-quality crystalline thin films of oxides on highly mismatched substrates.

Metastability

10.1021/cg201474h

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Citations (54)

Tunable molecular distortion in crystals with a supramolecular aggregate

L.R. Falvello I. Pascual F. Palacio

Crystals of trans-[Ni(cyan-N){sub 2}(NH{sub 3}){sub 4}], which possess a stable supramolecular ribbon by cyanurate ligands, undergo a reversible, non-destructive, temperature-induced phase transition. At room temperature, the crystals are orthorhombic, space group Fmmm, with the molecule on a site of D{sub 2h} (mmm) symmetry. At 20 K, the crystals possess the same orthorhombic unit cell, but have space group Cmcm; the molecule has symmetry C{sub 2v} (m2m), and is distorted by bending of the cyanurate rings out of their common plane. At intermediate temperatures, an intermediate distorted structure emerges. Structural characterizations by x-ray or neutron diffraction at five temperatures from 20 to 298 K are presented. Changes in the electronic spectrum of the compound accompany the temperature-dependent distortion of the molecule. Magnetic measurements indicate that the compound orders as an antiferromagnet at about 3 K.

Orthorhombic crystal system

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Anomalous 'AF-SF' line boundary in the phase diagram of 'Rb ind. 2'Fe ind. 1-x''In ind. X''Cl ind. 5''.''H ind. 2''0'

Physica B Condensed Matter (1997)

J.C. Campo F. Palacio A. Paduan‐Filho C. C. Becerra M. T. Fernández‐Díaz

Phase boundary

Line (geometry)

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Physical Investigation on Magnetic Molecular Materials

Springer eBooks (1991)

F. Palacio Richard L. Carlin A.J. van Duyneveld́t Andrew J. Epstein H. U. Güdel

Table (database)

10.1007/978-94-011-3254-1_27

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Improved Methane Production by Photocatalytic CO2 Conversion over Ag/In2O3/TiO2 Heterojunctions

Zenodo (CERN European Organization for Nuclear Research) (2022)

Patricia Reñones Fernando Fresno F. Palacio Víctor A. de la Peña O’Shea

10.5281/zenodo.7684948

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CCDC 118304: Experimental Crystal Structure Determination

The Cambridge Structural Database (1999)

L.R. Falvello M.A. Hitchman F. Palacio I. Pascual A.J. Schultz

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/cc3z38f

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P-block metal-based (Sn, In, Bi, Pb) electrocatalysts for selective reduction of CO2 to formate

APL Materials (2020)

Zhenni Yang F. Palacio Kelvin H. L. Zhang

Electrochemical reduction of CO2 to fuels and chemical feedstocks using renewable electricity provides a promising approach toward artificial carbon recycling to address the global challenges in energy and sustainability. The most crucial step for this technique is to develop efficient electrocatalysts capable of reducing CO2 to valuable hydrocarbon products at a low overpotential with high selectivity and stability. In this article, we present a review on the recent developments and understanding of p-block post-transition metal (e.g., Sn, In, Pb, and Bi) based electrocatalysts for electrochemical CO2 reduction. This group of electrocatalysts shows particularly high selectivity for reduction of CO2 to formate or formic acid. Our main focus will be on the fundamental understanding of surface chemistry, active sites, reaction mechanism, and structure–activity relationships. Strategies to enhance the activity including morphology control, nanostructuring, defect engineering, doping, and alloying to modulate the electronic structure will also be briefly discussed. Finally, we summarize the existing challenges and present perspectives for the future development of this exciting field.

Overpotential

10.1063/5.0004194

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Citations (132)

Tailoring the Electronic Structures of the La₂NiMnO₆ Double Perovskite as Efficient Bifunctional Oxygen Electrocatalysis

Chemistry of Materials (2021)

Mei Qu Xingyu Ding Zechao Shen Meiyan Cui F. Palacio

Double perovskite oxides are one of the most promising bifunctional electrocatalysts for efficient oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) due to their adjustable electronic structures via doping with different metal cations or engineering of defects. Herein, we report a systematic study on the tuning of the electronic structure of La2–xSrxNiMnO6 with 0 ≤ x ≤ 1.0 to promote the bifunctional OER/ORR activity. The bifunctional index (ΔE) is substantially reduced with increasing of Sr contents and achieves an optimal value of 0.85 V for La1.4Sr0.6NiMnO6, exceeding that of widely studied LaNiO3. Our study on electronic structures reveals that the enhancement of the ORR and OER activities strongly correlates with the appearance of Ni3+ oxidation states and the upshift of the O 2p-band center promoted by Sr doping. Furthermore, an increase of hole states, derived from Ni3+ states, reduces the energy barrier for the electron transfer from 0.44 to 0.12 eV and hence improves the intrinsic OER activities. The tuning of the electronic structure that leads to higher OER and ORR activities in La2–xSrxNiMnO6 can be extended to other materials for the design of active bifunctional electrocatalysts.

Oxygen evolution

10.1021/acs.chemmater.0c04527

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Citations (74)