Opzioni
Shedding light where 2D materials go 3D: energy transfer and second coordination sphere at biomimetic model surfaces
2Dgo3D
PRIN
operative
Data di inizio
16 Ottobre 2023
Data di fine
30 Aprile 2026
Abstract
The design of novel functional materials for applications in the fields of energy harvesting, conversion, and storage is attracting increasing attention due to well-known concomitant environmental, economic, and political motivations. Efforts involve both theoretical and experimental science, including physics. Biomimesis (as it is addressed in the literature) seems promising. Two-dimensional (2D) materials and the self-assembly of metalorganic tectons yield functional heterostacks for photovoltaics, (photo-)(electro-)catalysis, and energy storage with novel properties. Experimental surface science is exploiting an extensive bunch of laboratory-based and large-scale facilities approaches to thoroughly investigate chemical, structural, and electronic properties of these systems in extremely controlled environments and, only recently, at the interface with gas phases or, with loss of accuracy, with liquids. On the theory side, accurate ab-initio simulations allow us to study the behavior at the atomistic level of relatively realistic models of such systems. Nevertheless, a clear understanding of the possible link between these synthetic materials and their biochemical counterpart is still lacking. It is even questionable whether the term biomimetic is ultimately appropriate, both for limitations in accessing a detailed, atomic-level description at ambient conditions and for the intrinsic limits of 2D materials in reproducing the 3D local functional second-coordination sphere of natural biochemical pockets. We will therefore tackle the role of the latter, by synthesizing a model 2D material based on the 3D single-atom reaction sites of cobalamin and by investigating lateral, support (gold, graphene), solvent, ligands, and light (dynamic) interactions at the fundamental level. By means of ab initio calculations and experimental in situ pump-probe laser-based techniques and complementary methods, we will concentrate on the role of solvation, bonding and time-dependent charge and energy transfer, bridging the gap towards an effective fundamental understanding and rationalization of new families of biomimetic catalytic 2D systems.
The design of novel functional materials for applications in the fields of energy harvesting, conversion, and storage is attracting increasing attention due to well-known concomitant environmental, economic, and political motivations. Efforts involve both theoretical and experimental science, including physics. Biomimesis (as it is addressed in the literature) seems promising. Two-dimensional (2D) materials and the self-assembly of metalorganic tectons yield functional heterostacks for photovoltaics, (photo-)(electro-)catalysis, and energy storage with novel properties. Experimental surface science is exploiting an extensive bunch of laboratory-based and large-scale facilities approaches to thoroughly investigate chemical, structural, and electronic properties of these systems in extremely controlled environments and, only recently, at the interface with gas phases or, with loss of accuracy, with liquids. On the theory side, accurate ab-initio simulations allow us to study the behavior at the atomistic level of relatively realistic models of such systems. Nevertheless, a clear understanding of the possible link between these synthetic materials and their biochemical counterpart is still lacking. It is even questionable whether the term biomimetic is ultimately appropriate, both for limitations in accessing a detailed, atomic-level description at ambient conditions and for the intrinsic limits of 2D materials in reproducing the 3D local functional second-coordination sphere of natural biochemical pockets. We will therefore tackle the role of the latter, by synthesizing a model 2D material based on the 3D single-atom reaction sites of cobalamin and by investigating lateral, support (gold, graphene), solvent, ligands, and light (dynamic) interactions at the fundamental level. By means of ab initio calculations and experimental in situ pump-probe laser-based techniques and complementary methods, we will concentrate on the role of solvation, bonding and time-dependent charge and energy transfer, bridging the gap towards an effective fundamental understanding and rationalization of new families of biomimetic catalytic 2D systems.
CER
PE3_4 - Electronic properties of materials, surfaces, interfaces, nanostructures
SSD
Settore FIS/03 - Fisica della Materia
SDG
Obiettivo 13: I cambiamenti del clima
Obiettivo 07: Energia pulita e accessibile
Finanziatore
MINISTERO DELL'UNIVERSITA' E DELLA RICERCA
Grant number
DD Prot. 1381 01.09.2023
Importo
113829
Partner(i)
Università degli Studi di Udine
Università degli Studi di TRIESTE
Ruolo
Coordinatore
Partner