Honors & Awards
Poster prize awarded at the “Advancing Computational Chemistry in Scotland” conference., ScotCHEM (2016)
RSC Award (Theoretical Chemistry Group). Annual Graduate Student Meeting., Royal Society of Chemistry (2015)
Doctor of Philosophy, University of Saint Andrews (2017)
Master of Science, Universidad De Alicante (2013)
Bachelor of Chemistry, Universidad De Alicante (2012)
Current Research and Scholarly Interests
I am currently a postdoctoral researcher with a focus on atomic-scale simulations. I develop and implement surrogate machine learning algorithms to accelerate and automate the search of new materials. My goal is to offer a novel methodology based on Bayesian optimization to reduce the computational cost of the traditional search algorithms without compromising the accuracy of the results. I am particularly interested in heterogeneous catalysis, renewable energy conversion and storage materials, and molecular electronics.
Strong Substrate Mediation of Attractive Lateral Interactions of CO on Cu(110)
2019; 35 (3): 608–14
The mechanism of chemical reactions between adsorbed species is defined by the combined effects of the adsorbate-substrate potential landscape and lateral interactions. Such lateral interactions are therefore integral to catalytic processes, but their study is often complicated by 'substrate mediation', the regulation of a two-body potential between adsorbed particles by the surface itself. Substrate mediation can influence the sign and magnitude of lateral interactions. There are notable exceptions of ordered structures forming at low coverage, indicative of short range attractive forces where repulsive forces are expected to dominate, suggesting a strong substrate mediated contribution. To explore further the origins of such interactions we have investigated the adsorption of CO on Cu(110) using a combination of low temperature microscopy and first principles calculations. Our studies reveal that lateral adsorbate interactions, which are constrained by the metal surface, regulate the bonding between adsorbate and substrate. Anisotropic CO-CO coupling is seen to arise from a perfect balance between the intermolecular accumulation of charge that acts as a glue (chemical coupling) at sufficiently large distances to avoid repulsive effects (dipole-dipole coupling and Pauli repulsion between electron clouds).
View details for DOI 10.1021/acs.langmuir.8b02808
View details for Web of Science ID 000456749400003
View details for PubMedID 30567436
Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction
ACS APPLIED MATERIALS & INTERFACES
2019; 11 (2): 2006–13
Developing cost-effective oxygen electro-catalysts with high activity and stability is a key to their commercialization. However, economical earth-abundant catalysts based on first-row transition metal oxides suffer from low electrochemical stability, which is difficult to improve without compromising their activity. Here, using density functional theory (DFT) calculations we demonstrate that noble metal supports lead to bifunctional enhancement of both the stability and the oxygen reduction reaction (ORR) activity of metal (oxy-hydro) oxide nanoislands. We observe a significant stabilization of supported nanoislands beyond the intrinsic stability limits of bulk phases, which originates from a favorable lattice mismatch and reductive charge transfer from oxophilic supports. We discover that interfacial active sites (located between the nanoisland and the support) reinforce the binding strength of reaction intermediates, hence boosting ORR activity. Considering both stability and activity leads to discovery of CoOOH|Pt, NiOOH|Ag and FeO2|Ag as viable systems for alkaline ORR. We then use a multivariant linear regression method to identify elementary descriptors for efficient screening of promising cost-effective nanoisland|support catalysts.
View details for PubMedID 30582334
- Benzene Adsorption on Rh(111): A New Perspective on Intermolecular Interactions and Molecular Ordering JOURNAL OF PHYSICAL CHEMISTRY C 2018; 122 (22): 11890–904
On-Demand Final State Control of a Surface-Bound Bistable Single Molecule Switch
2018; 18 (5): 2950–56
Modern electronic devices perform their defined action because of the complete reliability of their individual active components (transistors, switches, diodes, and so forth). For instance, to encode basic computer units (bits) an electrical switch can be used. The reliability of the switch ensures that the desired outcome (the component's final state, 0 or 1) can be selected with certainty. No practical data storage device would otherwise exist. This reliability criterion will necessarily need to hold true for future molecular electronics to have the opportunity to emerge as a viable miniaturization alternative to our current silicon-based technology. Molecular electronics target the use of single-molecules to perform the actions of individual electronic components. On-demand final state control over a bistable unimolecular component has therefore been one of the main challenges in the past decade (1-5) but has yet to be achieved. In this Letter, we demonstrate how control of the final state of a surface-supported bistable single molecule switch can be realized. On the basis of the observations and deductions presented here, we further suggest an alternative strategy to achieve final state control in unimolecular bistable switches.
View details for DOI 10.1021/acs.nanolett.8b00336
View details for Web of Science ID 000432093200030
View details for PubMedID 29613810
- Ethene to Graphene: Surface Catalyzed Chemical Pathways, Intermediates, and Assembly JOURNAL OF PHYSICAL CHEMISTRY C 2017; 121 (17): 9413-9423
Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation
Physical Review Materials
2017; 1 (6)
View details for DOI 10.1103/PhysRevMaterials.1.060803
Two-dimensional self-assembly of benzotriazole on an inert substrate
2016; 8 (17): 9167-9177
The ultra-high vacuum (UHV) room temperature adsorption of benzotriazole (BTAH), a well-known corrosion inhibitor for copper, has been investigated on the pristine Au(111) surface using a combination of surface sensitive techniques. The dimensionality of the molecule is reduced from the 3D crystal structure to a 2-dimensional surface confinement, which induces the formation of hydrogen bonded 1-dimensional molecular chains consisting of alternating pro-S and pro-R enantiomers mainly. The 0-dimensional system is characteristic of gas-phase BTAH, which undergoes a tautomeric equilibrium, with consequences for the resulting adsorbed species. The balance between hydrogen bonding, inter-chain van der Waals interactions and surface-molecule interactions, and the correlation with the dimensionality of the system, are discussed in light of the experimental results and a computational description of the observed features.
View details for DOI 10.1039/c6nr00821f
View details for Web of Science ID 000375285800013
View details for PubMedID 27074372