Presentation at Schrödinger
Süleyman will present at the Quarterly Materials Science Lunch and Learn Seminar series of Schrödinger. His presentation is titled New Materials for Energy Transition. This special seminar is aimed for the staff members of the Schrödinger Materials Science around the globe, and it will be broadcasted online on April 16, 2024, at 18:00-19:00.
Presentation at Symposium: ‘Circularity: The New Shape of Chemistry’
Süleyman will present at the Symposium: ‘Circularity: The New Shape of Chemistry’ on May 21, 2024, 09:00-17:45 at TU/e Auditorium, Blauwe Zaal. His presentation is titled Exploring the chemical space through computational screening and AI to discover molecules for energy storage. This special event is organized by T.S.V. ‘Jan Pieter Minckelers’, also known as ‘Japie’, which is the study association of the department of Chemical Engineering and Chemistry at the University of Technology Eindhoven. Japie is an association run by and for students in order to look after the interests of the students of the department and to provide them with the opportunity to develop themselves. Event link is here.
Publication in ACS Catalysis
AI and physics simulations reveal 16 new direct-gap 2D semiconducting materials with potential for enhancing water photocatalysis in hydrogen (H2) production. Our research paper titled Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting is published in ACS Catalysis. Its pre-print version is freely accessible on ChemRxiv.
Publication in Energy & Environmental Science
Our exp-theory collaborative work with the Vlad Energy Group of UCLouvain has been published in Energy & Environmental Science. The research paper is titled Towards the 4 V-class n-type organic lithium-ion positive electrode materials: the case of conjugated triflimides and cyanamides. This study expands the chemical landscape of organic Li-ion positive electrode chemistries towards the 4 V-class through molecular design, synthesis, and electrochemical characterization. The new findings offer promising opportunities to customize the redox properties of organic electrodes, bridging the gap with their inorganic counterparts for application in sustainable and eco-friendly electrochemical energy storage devices. Furthermore, the work appeared on DIFFER news, both in Dutch and English.
Poster presentations at MPIE in Germany
Xuan Zhou and Yatong Wang have presented their posters titled: High-throughput computational screening of organic cathode materials for Li/Na-ion batteries and ML-aided computational screening of 2D materials for photocatalytic water splitting, respectively, at the New Horizons in Materials Design Workshop organized by Max-Planck-Institut für Eisenforschung (MPIE) in Düsseldorf, Germany, on 17-18 August 2023. Their posters have received attention from several researchers working on the theory and experiments aimed at the design of materials to address the challenges of the 21st century.
New intern projects launched
We have launched three internship projects on the exciting topics of molecule discovery for efficient energy storage, software development for chemical vendor search and AI-generated chemical research detection. The implementation of the projects will be carried out by Benjamin Lecarlate-Fernandez, Baptiste Saliou, and Nicolas Corre, who are junior researchers visiting our lab from Strasbourg University. We wish all of them success on their new research endeavors.
Presentation at DIFFER PhD colloquium
PhD researcher Yatong Wang from our group has given a presentation titled ML-aided computational screening of 2D materials for photocatalytic water splitting at the DIFFER PhD colloquium on June 14th at DIFFER. Yatong’s presentation has received substantial interest from DIFFER researchers of all levels. The research findings are currently under review and will soon be published publicly.
Publication in Digital Discovery
Our manuscript titled Discovery of lead quinone cathode materials for Li-ion batteries has been published in Digital Discovery from the Royal Society of Chemistry (RSC). In this study, we applied machine learning and semi-empirical quantum mechanical methods to study a chemical space of approximately 200,000 compounds for use as cathode materials in Li-ion batteries. Additionally, by performing an automated search on a commercial vendor database, computing battery-relevant properties, and evaluating the structural integrity upon the lithiation process, a total of 349 molecules were identified as potentially high-performing cathode materials for Li-ion batteries. Furthermore, one example of a candidate compound was tested through cyclic voltammetry experiments, which showed highly promising results.
Publication in Energy Advances
Our manuscript titled Virtual Screening of Organic Quinones as Cathode Materials for Sodium-Ion Batteries has been published in Energy Advances from the Royal Society of Chemistry (RSC). In this study, we applied a DFT-empowered high-throughput virtual screening study that reckoned with the most essential battery-relevant properties of 448,658 molecules. Among them, we identified 17 highly promising compounds for validation as candidate cathode materials in sodium-ion batteries, which are seen as alternatives to lithium-ion batteries because of the natural abundance, low cost, and high safety of sodium when compared to lithium.
Poster presentation at NWO Physics
Yatong Wang, who is a PhD researcher at our [AMD] group, has presented a poster at the annual Dutch Research Council (NWO) Physics Conference on April 4th, 2023. Yatong’s poster had the title of ML-assisted computational discovery of 2D materials for H2 production. The poster has been well-received though a broad community of researchers and visitors of the conference.
Presentation at Mat4Sus Symposium
Dr. Süleyman Er will give an invited presentation titled Automating the exploration of electroactive molecules for large-scale energy storage at the Materials for Sustainability (Mat4Sus) Symposium organized by the Dutch Research Council (NWO). The symposium will take place on February 3, 2023 at the Applied Sciences Building of TU Delft and is intended for anyone interested in materials research for sustainability. You can see the final program and register for the event here.
Interview with Business News Radio (BNR)
[AMD] head Süleyman Er has interviewed with Karlijn Meinders for the Wetenschap Vandaag program of the Business News Radio (BNR), which is a Dutch commercial radio station broadcasting news programs only. The interview is concerned with computation and AI-driven materials discovery for energy storage applications. You can read more about the interview here and listen to the podcast (in Dutch) on the BNR website as well as in Spotify, Apple Podcasts, and BNR app with the links therein.
RedDB in global media
Our redox molecules database, RedDB, has been highlighted by several news outlets around the globe in the languages of English [Phys.org, Technology Networks, Innovation Origins, C2W International, ETN India], Dutch [Link Magazine, Innovation Origins, C2W Mens & Molecule, Solar Magazine], Spanish [World Energy Trade], and Italian [Energia Italia].
Publication in Scientific Data – Nature
At [AMD] we created the RedDB, a database of 31,618 molecules that could potentially be used in future redox-flow batteries. These batteries hold great promise for energy storage. Among other things, we used artificial intelligence and physics-based simulations on supercomputers to identify the molecules’ properties. Today, the results have been published in the Scientific Data journal. In addition, we shared the entire database and source code openly. Lastly, a public news item is available at the DIFFER website.
Publication in Journal of Materials Chemistry A
Using physics-based high-throughput screening that is coupled with machine learning and automated search of material purchasability, we discovered 516 new aza-aromatic compounds that can be used in redox flow batteries for efficient large-scale energy storage. Based on the new findings, we also proposed a molecular engineering strategy in a way to balance the inherent trade-offs among the redox, solubility and chemical stability features of the compounds, all together to improve the efficiency of energy storage. The study is published in Journal of Materials Chemistry A from The Royal Society of Chemistry.
Publication in Nature Catalysis
Together with our collaborators from Netherlands and Germany, we developed a catalyst from simple materials that generates ammonia from nitrogen and hydrogen at relatively low temperatures. Our group has contributed the publication though the use of predictive reaction simulations based on quantum chemical calculations. The work is published in Nature Catalysis and a news item is available on the DIFFER website.
Publication in Energy Storage Materials
The data-driven material design is a highly effective approach for the exploration of new compounds for electrochemical energy storage. In a recent study that is just published in Energy Storage Materials, together with our collaborators from GES, we first computationally predicted 100s of new compounds, next experimentally tested 10s of them, then identified the most promising candidates for energy storage in redox flow batteries. A public news item is available on the DIFFER website.
Publication in Batteries
Our publication entitled Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries has been accepted in Batteries, which is openly accessible. Congratulations to Xuan and Abhishek!