Current Funding: Spanish National Project

Funding source: Ministerio de Ciencia e Innovación. Agencia Estatal de Investigación

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

PI: Dr. Ángel Morales-García

Grant no: PID2020-115293RJ-I00

Period: 1st of January 2022 - 22st of March 2025

Description: The main objective of EXCILIGHT is to use multiscale modeling to promote fundamental knowledge for an efficient development of novel photocatalysts by design through crystal facet engineering and enhance charge carrier kinetics through excited-state density functional theory (DFT).

Funding volume: Euro 45.53k, highly competitive, individual project with an acceptance rate of 9% covering research expenses and travel

Current Funding: Unidad de Excelencia MdM

Funding source: Ministerio de Ciencia e Innovación. Agencia Estatal de Investigación

Title: IQTCUB - Unidad de Excelencia María de Maeztu

PI: Prof. Dr. Eliseo Ruiz Sabin (IQTCUB Director)

CompuMat Role: Dr. Ángel Morales is Senior Researcher at IQTCUB

Grant no: CEX2021-001202-M

Period: 1st of January 2023 - 31st of December 2027

Description: This is one of the most relevant highly competitive distinctions that Institutes and Centers can recieved from Spanish Agency. This indicates the great impact and cutting-edge science carried out by top researchers in different areas.

Funding volume: Euro 2 million, covering salary, research expenses and travel (Euro 35k for CompuMat)

Current Funding: TED Project

Funding source: Ministerio de Ciencia e Innovación. Agencia Estatal de Investigación

Title: Atom-Dispersed Catalysts for the Thermo-Photo Valorization of CO2 (AD-TPCO2)

PI: Prof. Dr. Francesc Illas Riera & Prof. Francesc Viñes

CompuMat Role: Dr. Ángel Morales is member of the Research Team

Grant no: TED2021-129506B-C22

Period: 1st of January 2023 - 31st of December 2024

Description: Develop complex multication/anion multicomponent catalysts. Starting from well-known "single componenet" for the active-phase and promoters that are typical for CO2 reduction-valorization reactions, explore systems specifically developed for the synthesus of CO, methane and methanol using CO2 as raw material.

Funding volume: Euro 169.51k, covering salary, research expenses and travel

Current Funding: Generalitat de Catalunya

Funding source: Agència de Gestió d'Ajuts Universitaris i de Recerca (AGAUR)

Title: Nanoscaled Hybrid Magnetic Materials: New Key Actors Unleashing Solar Overall Water Splitting

PI: Dra. Marta Estrader Bofarull

CompuMat Role: Leader Computational node

Grant no: 2023 CLIMA 00022

Period: 29st of January 2024 - 28st of January 2026

Description: SOLMAG-H2 will unfold novel nanoscaled magnetic-based

photocatalysts where the precise shape plays a crucial role to foster the abovementioned photo/magneto-related properties. To obtain these unique nanostructures, a combination of advanced chemical/physical methods will be implemented. Computational modelling will support the experimental part upon providing new insights into the hybrid catalyst design, properties and catalytic mechanisms. 

Funding volume: Euro 251.64k

Current Funding: Spanish National Project

Funding source: Ministerio de Ciencia e Innovación. Agencia Estatal de Investigación

Title: Computationally driven tuning up of novel bidimensional MXene catalysts for greenhouse gases reduction and hydrogen generation (GREEN2DCAT)

PIs: Prof. Francesc Viñes & Prof. Dra. Carme Sousa 

CompuMat Role: Dr. Ángel Morales, MSc. Néstor García, MSc. David Vázquez, MSc. Daniel Dolz & Mr. Miquel Allès are members of the working group

Grant no: PID2021-126076NB-I00

Period: 1st of October 2022 - 30th of September 2025

Description: The goal of GREEN2DCAT is to provide new MXene-based solutions for the large scale catalytic carbon conversion and H2 generation problems, guiding experiments by combining extensive computational screening steps with insights obatined from carefuls evaluations joining theory and experiments.

Funding volume: Euro 169.4k, covering salary, research expenses and travel

Current Funding: Redes de Investigación 2022

Funding source: Ministerio de Ciencia e Innovación. Agencia Estatal de Investigación

Title: Nuevos Desafíos en la Producción de Combustibles Solares (FOTOFUEL)

PI: Dr. Victor de la Peña O'Shea (IMDEA Energía)

CompuMat Role: CompuMat is part of the CMSL

Grant no: RED2022-13295-T

Period: 2023 - 2024

Description: National reserach network focuses on Photocatalysis and on the new challenges to procude solar fuels

Funding volume: Euro 23k, covering research expenses and travel

Current Funding: Generalitat de Catalunya

Funding source: Agència de Gestió d'Ajuts Universitaris i de Recerca (AGAUR)

Title: Apoyo a la Actividad Científica de los grupos de Recerca de Catalunya

PIs: Prof. Francesc Illas

CompuMat Role: Team member of the CMSL

Grant no: 2021-SGR-00079

Period: 1st of January 2022 - 31st of December 2024

Description: This is a recognition as Research Group by the Generalitat de Catalunya

Funding volume: Euro 60k, covering research expenses and travel

Current Funding: European Cooperation in Science and Technology (COST)

Funding source: Horizon 2020 Framework Programme of the European Union

Title: Computational Materials Sciences for Efficient Water Splitting with Nanocrystals from Abundant Elements (CompNanoEnergy)

Action Chair: Prof. Maytal Caspary Toroker (TECHNION - Israel Institute of Technology). 

CompuMat Role: Dr. Ángel Morales-García is member of the WG 1 - Quantum Mechanics Theory. 

Grant no: CA18234

Period: 18th of November 2019 - 17th of November 2023

Description: The efficiency of renewable energy converting devices such as water splitting with electrochemical cells based on nano-scaled oxides relies on a sensible choice of material components. However, larger scale material and device properties such as interface segregation, grain boundary movement, ionic diffusion through porous materials, and mechanical loading also strongly impact performance, making the theoretical simulation of realistic devices a challenging multi-scale problem. Although the scientific community has developed expertise in the individual modelling fields, much less effort has been devoted to integrating and combining the scales toward a multi-scale approach. The ultimate central challenge will be to generate a multiscale modelling platform that will be used world-wide for conducting state-of-the-art multi-scale property prediction of materials.

Funding volume: Integration of multi- and inter-disciplinary groups  with the ultimate goal of create new working networks.  This COST project covers research meetings, conferences, travels and STSM short stays between members

Previous Funding: Postdoc Researcher Fellowship 

Funding source: Ministerio de Ciencia e Innovación. Agencia Estatal de Investigación

Title: Juan de la Cierva - Incorporación (JdC-I)

PI: Dr. Ángel Morales-García

Grant no: IJCI-2017-31979

Period: 1st of April 2019 - 31st of August 2021

Description: With this fellowship (2-years plus COVID extension) I continued working together Prof. Francesc Illas in tailoring photoactive nanostructures and MXenes. I started to create my own research line in heterogeneous photocatalysis that condensed nowadays in EXCILIGHT project

Funding volume: Euro 64k, highly competitive, individual fellowship with an acceptance rate of 10% covering salary and research expenses 

Previous Funding: Early Postdoc Researcher Fellowship 

Funding source: Ministerio de Ciencia e Innovación. Agencia Estatal de Investigación

Title: Juan de la Cierva - Formación (JdC-F)

PI: Dr. Ángel Morales-García

Grant no: FJCI-2015-23670

Period: 9th of January 2017 - 5th of February 2019

Description: This fellowship allowed me to join the group of Prof. Francesc Illas at the Department of Material Science and Physical Chemistry & Institut of Computational and Theoretical Chemistry (IQTC) University of Barcelona, after finishing my first postdoc at the Charles University in Prague in the group of Prof. Petr Nachtigall. This 2-year period I focused on the design of photoactive nanostructures using GW methods to analyze the electronic properties . Furthermore, I also started a new research line based on MXenes (low dimensional carbides and nitrides) as catalytic platforms in heterogeneous catalysis.

Funding volume: Euro 50k, highly competitive, individual fellowship with an acceptance rate of 10% covering salary 

Current Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: CO Methanation on metal surfaces

PI: Dr. Ángel Morales-García

Grant no: QHS-2023-3-0005

Period: 1st of November 2023 - 28th of February 2024

Description: The study addresses the use of metal surfaces as substrates for the CO methanation. The study encompasses six metal surfaces, studied from a thermodynamic viewpoint, where the most stable adsorption site among the different possible are calculated; and from a kinetic point of view, where the energy barriers of each elementary step involved in the formation of H2O and CH4 are investigated by use of NEBS. This study is completed through micro kinetic simulations.

Funding volume: Hours 622k

Current Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Analysis of the TiO2/MXene interfaces

PI: Dr. Ángel Morales-García

Grant no: QHS-2023-3-0003

Period: 1st of November 2023 - 28th of February 2024

Description: The structural and electronic properties of TiO2/MXenes heterostructures are investigated by using the density functional theory. Extended surface models are selected to analyze their properties . Ti- derived MXenes, including Ti2C and Ti2C(OH)2, are selected in the present proposal. Low dimensional TiO2 Ulm thin will interact with such MXenes. forming heterostructures. The results will allow us to understand the fundamental aspects that govern the formation of these heterostructures with potential application in heterogeneous photocatalysis.

Funding volume: Hours 415k

Current Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Structural and Electronic Properties of TiO2/MXene Heterostructures

PI: Dr. Ángel Morales-García

Grant no: QHS-2023-1-0022

Period: 1st of March 2023 - 30th of June 2023

Description: This activity requires the modeling of the bare Ti2C and their functionalized counterparts Ti2CO2 and Ti2C(OH)2 supercell slab models, containing of the order of 130 atoms plus the photoactive (TiO2)n (n=5, 10, 15, 20, 25, and 35) nanostructures to generate the corresponding heterostructures. Calculations are to be carried out within DFT, here using PBE functional known to be suited at describing MXenes and TiO2 and their adsorption as including the D3 dispersion. To this end we will rely on VASP code, to which we have full license, a highly accurate, robust, and capable code, which has become one of the working horses in solid state physics, surface science, heterogeneous catalysis, and nanotechnology fields. It uses a plane wave basis set, suitable protector augmented wave treatment of core electrons, and the use of periodic boundary conditions and cell symmetry, which is perfect at simulating surfaces with slab models as proposed here. Aside, VASP shows a good scalability, up to hundreds of processors in architectures such as Marenostrum IV, and near 128 in other RES architectures, so, perfectly suited for present purposes.

Funding volume: Hours 705k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Structural and Electronic Properties of TiO2/MXene Heterostructures

PI: Dr. Ángel Morales-García

Grant no: QHS-2023-1-0022

Period: 1st of March 2023 - 30th of June 2023

Description: This activity requires the modeling of the bare Ti2C and their functionalized counterparts Ti2CO2 and Ti2C(OH)2 supercell slab models, containing of the order of 130 atoms plus the photoactive (TiO2)n (n=5, 10, 15, 20, 25, and 35) nanostructures to generate the corresponding heterostructures. Calculations are to be carried out within DFT, here using PBE functional known to be suited at describing MXenes and TiO2 and their adsorption as including the D3 dispersion. To this end we will rely on VASP code, to which we have full license, a highly accurate, robust, and capable code, which has become one of the working horses in solid state physics, surface science, heterogeneous catalysis, and nanotechnology fields. It uses a plane wave basis set, suitable protector augmented wave treatment of core electrons, and the use of periodic boundary conditions and cell symmetry, which is perfect at simulating surfaces with slab models as proposed here. Aside, VASP shows a good scalability, up to hundreds of processors in architectures such as Marenostrum IV, and near 128 in other RES architectures, so, perfectly suited for present purposes.

Funding volume: Hours 705k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: CO dissociation on MXenes: Implications in Heterogeneous Catalysis

PI: Dr. Ángel Morales-García

Grant no: QHS-2023-1-0013

Period: 1st of March 2023 - 30th of June 2023

Description: The study addresses the use of metastable MXene materials, two-dimensional layered transition metal carbides and nitrides, as substrates for the dissociation of CO into carbon and oxygen atoms. The study encompasses nine carbide-based MXene phases and nine nitride-based MXene phases, studied from a thermodynamic viewpoint, where the most stable possible adsorption site among the different possible can be calculated, and from a kinetic point of view, where the adsorbed CO molecule will be dissociated, and their atoms (C and O) allowed to move to their most stable adsorption site by use of NEBS. With these results, MXene candidates are chose, for which full CO methanation is studied, complemented with dynamic kinetic Monte Carlo simulations.

Funding volume: Hours 743k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Effect of water coverage on the stability of realistic TiO2 Nanoparticles.

PI: Dr. Ángel Morales-García

Grant no: QHS-2022-3-0019

Period: 1st of November 2022 - 28th of February 2023

Description: TiO2 nanoparticles (NPs) can photocatalise water splitting using sunlight, to provide hydrogen fuel in a clean and sustainable manner. Understanding the interaction of water with TiO2 NPs is essential since TiO2-based technologies normally operates in an aqueous environment. The present activity will allow us to analyze how water affects the structural stability and energy gaps compared with respect to the bare TiO2 NPs considering faceted and spherical morphologies. We will consider (TiO2)n NPs with n= 84 and 165, different degrees of hydroxylation. We will compare results from modelling both crystalline anatase NPs and thermally annealed amorphous NPs.

Funding volume: Hours 980k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: CO dissociation on MXenes: Implications in Heterogeneous Catalysis

PI: Dr. Ángel Morales-García

Grant no: QHS-2022-3-0023

Period: 1st of November 2022 - 28th of February 2023

Description: The study addresses the use of metastable MXene materials, two-dimensional layered transition metal carbides and nitrides, as substrates for the dissociation of CO into carbon and oxygen atoms. The study encompasses nine carbide-based MXene phases and nine nitride-based MXene phases, studied from a thermodynamic viewpoint, where the most stable possible adsorption site among the different possible can be calculated, and from a kinetic point of view, where the adsorbed CO molecule will be dissociated, and their atoms (C and O) allowed to move to their most stable adsorption site by use of NEBS. With these results, MXene candidates are chose, for which full CO methanation is studied, complemented with dynamic kinetic Monte Carlo simulations.

Funding volume: Hours 438k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Carbon-Doped Anatase TiO2 Nanoparticles: Implications in Photocatalysis.

PI: Dr. Ángel Morales-García

Grant no: QHS-2022-2-0016

Period: 1st of July 2022 - 31st of October 2022

Description: The nonmetal doping of photoactive nanostructures emerges as plausible strategy to improve the photocatalytic performance in the visible region. This strategy has been employed to investigate the C-doped on anatase structure considering the bulk and surface models. However, C-doped in anite nanostructures has not been properly investigated. To all this gap, we perform here a systematic study on the formation of C-doped anatase titania structure represented by (TiO2)84 nanoparticle. This analysis consists on the substitution of oxygen and titanium atoms by carbon and the formation C-doped interstitial sites. Furthermore, the Kohn-Sham energy orbitals will be analyzed to clarify the contribution of the inclusion of C atom in the anatase titania framework. This study will allow us to identify the most stable C-doped structure.

Funding volume: Hours 437k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Investigation of the Reverse Water-Gas Shift Reaction Mechanisms Catalyzed by the Ti3C2 MXene.

PI: Dr. Ángel Morales-García

Grant no: QHS-2021-3-0021

Period: 1st of November 2021 - 28th of February 2022

Description: The possibility of using CO2 as an out-stream chemical feedstock has generated a great effort in the conversion of this greenhouse gas in valuable chemical products coupled with the possibility of reducing its concentration in the atmosphere. This requires active substrates for activating CO2. In this activity, Ti-derived MXene carbides are porposed as suitable substrates for the reverse water gas shift and reduce CO2 is reduced to CO employing H2 as reducing agent. The results derived from this activity will have great interest not only for heterogeneous catalysis itself also for introducing MXenes as suitable supports for carbon, capture and usage (CCU) strategies.

Funding volume: Hours 384k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Electronic and Optical Properties of Realistic WO3 Nanoparticles by Many-Body GW Calculations: Implication for Photocatalysis

PI: Dr. Ángel Morales-García

Grant no: QS-2020-2-0008

Period: 1st of July 2020 - 8th of November 2020

Description: This activity requires structural optimization based on hybrid PBEh34 functional of few nanoparticle models, shaped and modeled following a top-down strategy. Perturbative GoWo-type self-energy evaluated with partial self-consistency in the eigenvalues (ev_scgw) and GoWo scheme are considered to investigated the optical properties of WO3 NPs. Calculations will be carried out at DFT level of theory using numeric atom-centered basis set, including all electrons and accounting for relativistic effects using the zeroth order regular approximation (ZORA) to the Dirac equation which has been shown to be rather accurate and still computationally affordable. Hybrid DFT calculations using numeric atom-centered basis set have been shown to reliably described the energy gaps and structure-energy relationship in TiO2 and ZnO systems. To this end we rely on FHI-AIMS code, which is parallel up to 2048 cores on Marenostrum IV and Finis Terrae2. It is worthwhile to stress that large size nanoparticles, as the ones considered here, require an amount of memory which is only affordable in this type of infrastructures. The sampled systems contain, indeed, from 32 to 1600 atoms; this makes structural optimizations only possible by using large amounts and highly-parallelized (from hundreds to thousands cores) codes such as FHI-AIMS.

Funding volume: Hours 170k

Previous Computational Resources

Funding source: Red Española de Supercomputación (RES)

Project Title: Dissociation Mechanism of Water on Two-Dimensional Metal Carbides (MXenes)

PI: Dr. Ángel Morales-García

Grant no: QS-2019-2-0019

Period: 1st of July 2019 - 8th of November 2019

Description: Two-dimensional transition metal carbides, generally known as MXene carbides, have emerged recently as potential materials with highlighted applications in heterogeneous catalysis. Due to the important implications that water has during the heterogeneously catalyzed processes, the present activity will investigate the interaction of water, including dissociative mechanisms, on such MXene carbide surfaces. The results derived from the present activity will shed valuable information related to the adsorption of H2O and its dissociation products (OH and H), will yield the active sites of the MXene substrates for their important chemical interactions and will contribute to understand the performance of these materials in catalytic processes where water is involved.

Funding volume: Hours 692k