Ramón y Cajal Fellow
Surfaces, Coatings and Molecular Astrophysics & Materials Science Factory
Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC)
Sor Juana Inés de la Cruz 3, 28049 Cantoblanco, Madrid, Spain
Office 332 – Tel. (+34) 91 334 9000 (ext. 332)
Updated: 12.02.2019 | © José Ignacio Martínez
Present Research Interests
Theory and First-principles Simulation of Low-dimensional Functional Materials
- Conceptual development of theoretical tools and models to understand the behavior of nanostructured and low-dimensional materials and surfaces in nature.
- Characterization of structural/mechanical, chemical reactivity/catalytic activity and spectroscopic properties of low-dimensional materials with enhanced and emerging properties regarding targeted functionalities.
- First-principles theoretical frameworks applied to multidisciplinary fields such as surface physics, computational physics, characterization of nanomaterials (from small clusters/nanoparticles, nanowires/tubes and layered materials, to their extended surfaces), catalysis, physico-chemical modeling and on-surface chemistry.
JACS, DOI: 10.1021/jacs.8b12239 (2019)
JACS 140(40), 12922-12929 (2018)
Nanolett. 18(8), 4812-4820 (2018) / PCCP 20, 12061-12074 (2018)
Novel Low-dimensional Functional Materials and Processes
- Functionalization of graphene and graphitic nanomaterials as robust platforms towards the design and development of novel nano-hybrid sensors.
- Transition-metal-dichalcogenides (TMDCs) nanostructures for hydrogen storage purposes.
- On-surface-driven formation of organic 2D-layers and low-dimensional nanostructures, organic/metal (O-M) and organic/metal-oxide (O-MO) interfaces.
- Multi-stimuli responsive 2D-coordination polymers as electronic, optical and gas-sensing platforms.
- Novel chemical routes and nanomaterials (thermally-assisted H-induced etching of carbonaceous species) to explain the formation of Polycyclic Aromatic Hydrocarbons (PAHs) in space.
- Carbonaceous, SiC-based and organometallic clusters with high interest in astrochemistry and metal nanoparticles with enhanced optical and catalytic properties.
- Advanced functional nanostructured catalyzers (theoretical pre-filtering of catalysts for their use in fuel/solar cell devices).
Nanolett. 18(8), 4812-4820 (2018)
Angew. Chem. Int. Ed. 57(28), 8582-8586 (2018)
Development of Simple and Predictive First-principles-based Descriptors Across Dimensionality of Materials
- Linking geometrical structure and intrinsic stability.
- Linking geometrical structure and chemical reactivity / catalytic activity.
- Linking electronic structure and chemical reactivity / catalytic activity.
- Linking geometrical and electronic structure and thermokinetics.
Angew. Chem. Int. Ed. 53(32), 8316-8319 (2014)
Chem. Sci. 4, 1245-1249 (2013)
During my research career I have covered the study of the nanostructured functional materials from a highly interdisciplinary approach, involving chemistry, physics, and computational science, towards the guidance of multidisciplinary Material Science experimentalists on the basis of an efficient, fast and trustable theoretical pre-filtering of materials across dimensionality and their nanostructured versions on demand of the specific targeted functionalities.