Dr. Nabil Khossossi

28/24 New paper in Elsevier, J. Energy Chem.

⚗️💧🔋 Hydrogen generation and related energy applications heavily rely on the hydrogen evolution reaction (HER), which faces challenges of slow kinetics and high overpotential. Efficient electrocatalysts, particularly single-atom catalysts (SACs) on two-dimensional (2D) materials, are essential. Our new article exploring active sites in single-atom catalysts for hydrogen production was recently published in the Journal of Energy Chemistry. We combined high-throughput DFT screening with few-shot machine learning to predict the hydrogen evolution activity of catalysts supported on 2D Ga₂CoS₄-x. By understanding how sulfur vacancies influence catalytic performance, we identified promising alternatives to traditional platinum catalysts. We also developed an intrinsic descriptor that links the atomic properties of SACs to catalytic performance, enabling precise predictions of HER activity. This approach offers a robust framework for enhancing catalyst design in various reactions.

Outreach Activity: PLANCKS 2024

I had the privilege of co-organizing PLANCKS 2024, an annual international team competition in theoretical physics under the International Association of Physics Students (IAPS). This event provided a unique platform for fostering collaboration and intellectual challenge among physics students worldwide. As part of my outreach efforts, I was deeply involved in coordinating the national PLANCKS competition, which was hosted in-person at Université Moulay Ismail in Morocco during the first week of March 2024. Through this experience, I had the opportunity to engage with a vibrant community of young students, promoting scientific curiosity and excellence. The winners of our national competition earned the honor of representing Morocco in the international finals in Dublin, Ireland, from May 23rd to May 27th, 2024. In addition to organizing the event, I also presented a series of lectures aimed at motivating and inspiring students. These lectures focused on key concepts in computational materials and AI, the importance of scientific inquiry, and strategies for success in competitive environments like PLANCKS. My goal was to empower students to approach the competition with confidence and a deeper understanding of the subject matter.

02/24 New paper in ACS, J. Phys. Chem. C

🔋 Efficient and durable bifunctional catalysts for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) are urgently needed but challenging to develop for rechargeable Zn–air batteries, especially for flexible wearable ZABs. This current study aims to identify photo-/electrocatalysts that can enhance the OER/ORR and HER, which are of utmost importance in electro-/photochemical energy systems, such as solar energy, fuel cells, water electrolyzers, or metal-air batteries. Our study focused on investigating the 2D Ge2Se2P4 monolayer and found that it exhibits a bifunctional photocatalyst with a very high solar-to-hydrogen efficiency. The two-dimensional (2D) Ge2Se2P4 monolayer has superior HER activity compared to that of most 2D materials, and it also outperforms the reference catalysts IrO2(110) and Pt(111) in terms of low overpotential values for ORR and OER mechanisms. Such superior catalytic performance in the 2D Ge2Se2P4 monolayer can be attributed to its electron states, charge transfer process, and suitable band alignments referring to normal hydrogen electrodes. Overall, the study suggests that the Ge2Se2P4 monolayer could be an excellent bifunctional catalyst for advancing photo-/electrochemical energy systems.

11/23 New paper in Chemical Engineering Journal

🔋 Owing to their significantly greater theoretical capacity and energy density as compared to typical Li-ion batteries, lithium–sulfur (Li–S) batteries have received a lot of interest. Transitional polysulfides (Li2Sn, n = 4–8), on the other hand, may disperse in the electrolytic solution and accumulate on the opposing electrode, producing the “shuttle effect.” This would deplete electroactive substances, which will reduce capacity and Coulombic efficiency. High volumes of polysulfides interact with lithium anode dismutation, weakening the electrode interface’s integrity and considerably increasing the risk of Li dendrites. Furthermore, the unimpressive electron conductance of sulfur and the sluggish reaction kinetics significantly impede the quick start-up and responsiveness of Li–S cells. In this study, we explored the design and implementation of an improved 2D Boron Nitride material as a sulfur electrode supplement in order to reduce polysulfide incompatibilities and kinetic latency of the cathode in Li–S cells. This approach leveraged 2D BN’s strong polysulfide attachment capability, while the 2D interface exhibited a greater aptitude as the active site for ionic transport and polysulfide conversion.

10/23 New paper in Journal of Power Sources

🔋 Solid-state batteries with all-solid electrolytes hold tremendous potential for revolutionizing battery technology. However, challenges associated with lithium-metal anodes, such as dendrite growth and electrode/electrolyte interface issues, have been significant roadblocks. In our research, we explored an innovative approach using 2D graphyne-based membranes to address these challenges. Through meticulous first-principle calculations, the nudged elastic band method, and classical molecular dynamics simulations, we examined the effectiveness of graphyne, graphdiyne, and graphtriyne in protecting battery electrodes in solid polymer electrolyte batteries.

📢 10/23 New paper in Journal of corrosion Science

In collaboration with experimental researchers from Austria and Japan, we successfully unraveled the enigma surrounding hydrogen embrittlement in high-strength aluminum alloys. Our findings have been accepted and published online just today in the prestigious Corrosion Science Journal. 📚🔬 Our findings shed light on the effects of microstructural features on HE and pave the way for microstructural design to enhance the HE properties of high-strength aluminum alloys. We explored the addition of Zr-containing nanoparticles, commonly used for grain refinement, and discovered that depending on their characteristics, some particles can mitigate HE, some provide hydrogen to vulnerable sites within the alloy, and some act as crack initiation sites.

📢 10/23 New paper New paper in the journal Surfaces and Interfaces

Our work on boosting hydrogen production is accepted and online now. This is the first paper affiliated with my new “Department of Materials Science and Engineering, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Mekelweg 2, Delft, 2628 CD, The Netherlands”

⚗️💧 We have made significant strides in boosting hydrogen production through the synergistic effect of Fe/Co-doping and external electric field in niobium diboride electrocatalyst. 💡 Dive into the details of our study and explore how these advanced techniques can enhance the efficiency and performance of hydrogen generation. 🌞🔋

Embarking on a New Journey at TU Delft 🇳🇱

Exciting times ahead! I’m honored to share that I’ve started my journey as a Postdoctoral Researcher at Technische Universiteit Delft, specializing in machine learning for materials science. This nexus of cutting-edge technology and fundamental science offers boundless possibilities. I’m eager to collaborate with TU Delft’s esteemed community, pushing the frontiers of knowledge and innovation. Onwards to a future sculpted by AI and materials research! 🎓🔍

06/22 New paper in RSC Journal of Materials Chemistry A

🔋 Our recently published front cover page (and first for me) in the Royal Society of Chemistry (RSC), Journal of Materials Chemistry A (IF: 14.511*), promoting our latest critical overview on the advancement of materials design along with the charge storage mechanisms of organic battery electrodes of monovalent to multivalent alkali ions.

This work might interest people who are working on the materials design and charge storage perspective of organic electrodes. We discuss the underlying alkali ion storage mechanisms in specific organic batteries, which could provide the designing requirements to overcome the limitations of organic batteries. We also discuss the promising future research directions in the field of alkali ion organic batteries, especially multivalent organic batteries along with monovalent alkali ion organic batteries.

06/22 New paper in Journal of Nano Energy

🔋 By employing the Density Functional Theory (DFT) framework, ab-initio molecular dynamic (AIMD) computations, and the Basin-hopping Monte Carlo algorithm (BHMC), we show a promising path to improving the capacity of negative electrode materials (boron nitride nanosheet) in batteries by exploring an alternative stable boron nitride structure formed through the geometrical rearrangement of B- and N-atoms with highly improved electrical conductivity. We systematically explored several influencing factors, including electronic, mechanical, and electrochemical properties (e.g., binding strength, ionic mobility, equilibrium voltage, and theoretical capacity). Considering potential charge-transfer polarization, we employed a charged electrode model to simulate ionic mobility and found ionic mobility has a unique dependence on the surface atomic configuration influenced by bond length, valence electron number, and electrical conductivity, with excellent ionic mobility, low equilibrium voltage, excellent stability, good flexibility, and extremely superior theoretical capacity, up to 8.7 times higher than that of widely commercialized graphite (3239.74 mAh/g Vs 372 mAh/g).