Ángel Morales García

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Lecturer

University of Barcelona

Spain

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Ángel Morales García is a Lecturer at the University of Barcelona, Spain. His research focuses on the electrocatalytic behavior of MXenes, surface engineering effects on catalytic performance, and the structural and electronic properties of nanomaterials. Recent articles highlight his work on titanium dioxide nanoparticles, functionalized MXenes, and the thermoelectric properties of Janus materials.

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Excited states dynamics of TiO2 nanostructures: Towards engineering enhanced photocatalytic activity under sunlight (EXCILIGHT)

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Close Date: 2025-03-01

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2022

Collaborators (1)

Francesc Illas

Full Professor

University of Barcelona

SPAIN

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Ángel Morales García

Research Interests

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About

Recent Grants

Articles (24)

First-principles study of the electrocatalytic behavior of Hf4C3 MXene

Surface engineering and electronegativity effects on the catalytic performance of Hf2CO2 MXene: An ab initio study

Impact of Surface Hydroxylation on the Structural and Electronic Properties of 2–3.5 nm Diameter Crystalline and Amorphous Titania Nanoparticles

Hydration Accelerates Radiative and Nonradiative Recombination in Small TiO2 Nanoclusters

Effect of the Ti2CTx (Tx = O, OH, and H) Functionalization on the Formation of (TiO2)5/Ti2CTx Composites

Density Functional Theory (DFT) and Time‐Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies

Cutting edge(s): towards realistic modelling of MXene flakes

Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of Y2NS2 MXene in acidic media

Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles

Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures

Janus ScYCBr2 MXene as a Promising Thermoelectric Material

First principles modeling of composites involving TiO2 clusters supported on M2C MXenes

Tuning electronic levels in photoactive hydroxylated titania nanosystems: combining the ligand dipole effect and quantum confinement

Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models

Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene

Effect of intrinsic point defects on the catalytic and electronic properties of Cu2WS4 single layer: Ab initio calculations

Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles

Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

How does thickness affect magnetic coupling in Ti-based MXenes

Role of N Doping in the Reduction of Titania Nanostructures

Molecular Mechanism and Microkinetic Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by the Mo2C MXene

Structural and Electronic Properties of Metal/Oxide Nanostructures from First‐Principles: Ru13 Supported on (TiO2)84 as a Case Study

An unconstrained approach to systematic structural and energetic screening of materials interfaces

MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers

Collaborators (1)

Francesc Illas

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