Ángel Morales‐García

Universitat de Barcelona — Spain

Materials Science · Physical Sciences

30h-index3.8kcitations112works5.02yr avg
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Research Topics

MXene and MAX Phase Materials(43), Advanced Photocatalysis Techniques(36), 2D Materials and Applications(20), Quantum Dots Synthesis And Properties(14), Graphene research and applications(13)

Publications112 total

Computational Modeling of Catalysis by MXenes: Key Aspects
Accounts of Materials Research·2026Open Access
YTaNO 2 Janus MXene as an Optimal Electrocatalyst for the Hydrogen Evolution Reaction
Physical Chemistry Chemical Physics·2026
Accurate Prediction of Adsorption and Diffusion Energies of Single Metal Atoms Supported on MXenes from Machine Learning
npj 2D Materials and Applications·2025· 1 citedOpen Access
Revealing Recombination and Ultrafast Relaxation Mechanisms in Atomically Precise Titania Nanoclusters
Journal of the American Chemical Society·2025· 4 cited
Functionalization-Driven Formation of TiO <sub>2</sub> /Ti <sub>2</sub> CT <sub> <i>x</i> </sub> Interfaces
The Journal of Physical Chemistry C·2025Open Access
Surface engineering and electronegativity effects on the catalytic performance of Hf <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si29.svg" display="inline" id="d1e871"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> CO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si29.svg" display="inline" id="d1e879"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> MXene: An ab initio study
Journal of Physics and Chemistry of Solids·2025
First-principles study of the electrocatalytic behavior of Hf <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si17.svg" display="inline" id="d1e433"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>4</mml:mn> </mml:mrow> </mml:msub> </mml:math> C <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si18.svg" display="inline" id="d1e441"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:msub> </mml:math> MXene
Journal of Physics and Chemistry of Solids·2025
Impact of Surface Hydroxylation on the Structural and Electronic Properties of 2–3.5 nm Diameter Crystalline and Amorphous Titania Nanoparticles
The Journal of Physical Chemistry C·2025· 4 citedOpen Access
Hydration Accelerates Radiative and Nonradiative Recombination in Small TiO<sub>2</sub> Nanoclusters
The Journal of Physical Chemistry C·2025· 2 cited
Cutting edge(s): towards realistic modelling of MXene flakes
Nanoscale·2025· 1 citedOpen Access
Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of Y<sub>2</sub>NS<sub>2</sub> MXene in acidic media
Physical Chemistry Chemical Physics·2025· 11 cited
Effect of the Ti<sub>2</sub>CT<sub><i>x</i></sub> (T<sub><i>x</i></sub> = O, OH, and H) Functionalization on the Formation of (TiO<sub>2</sub>)<sub>5</sub>/Ti<sub>2</sub>CT<sub><i>x</i></sub> Composites
The Journal of Physical Chemistry C·2024· 5 citedOpen Access
<scp>Density Functional Theory (DFT)</scp> and Time‐Dependent DFT (<scp>TDDFT)</scp> Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies
Journal of Computational Chemistry·2024· 13 citedOpen Access
MXene termination and stacking bias on the reverse water gas shift reaction catalysis
Materials Today Catalysis·2024· 4 citedOpen Access
Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles
The Journal of Physical Chemistry Letters·2024· 1 citedOpen Access
Janus ScYCBr<sub>2</sub> MXene as a Promising Thermoelectric Material
ACS Applied Energy Materials·2024· 24 citedOpen Access
Understanding the Reverse Water Gas Shift Reaction over Mo<sub>2</sub>C MXene Catalyst: A Holistic Computational Analysis
ChemCatChem·2024· 15 citedOpen Access
Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures
The Journal of Physical Chemistry C·2024· 4 citedOpen Access
Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO<sub>2</sub> Clusters Anchored on the Ti<sub>2</sub>C MXene Surface
Chemistry - A European Journal·2024· 11 citedOpen Access
Mxene Termination and Stacking Bias on the Reverse Water Gas Shift Reaction Catalysis
SSRN Electronic Journal·2024Open Access
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Frequent Co-authors

Francesc Illas(30), Francesc Viñes(15), Rosendo Valero(6), Tarik Ouahrani(6), José R. B. Gomes(5), Petr Nachtigall(4), Antônio Lenito Soares(4), Hélio A. Duarte(4), José D. Gouveia(4), Junjie He(3), Egon Campos dos Santos(3), Heitor A. De Abreu(3), Michaël Badawi(3), Daniel Errandonea(3), Stefan T. Bromley(3), Anabel Jurado(3), M. Elena Arroyo-de Dompablo(2), Pengbo Lyu(2), Elena del Corro(2), Martin Kalbáč(2)