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.
Colloquium at AMOLF
Süleyman will present at the AMOLF Colloquium on Monday, April 8, 2024 at 13:00-14:30. His presentation is titled Towards Autonomous Discovery of Energy Materials. The presentation will provide an overview of our group’s various research projects that merge AI with computational screening for identifying molecules and materials, which can potentially be used for energy conversion and storage.
4TU.High-Tech Materials Workshop
Süleyman will present at the Role of Machine Learning in Molecular Discovery & Scientific Understanding workshop at TU Delft on March 21st, 2024. His presentation is titled Towards Autonomous Discovery of Energy Materials. The event will focus on exploring theoretical machine learning research and their real-world applications in molecular and material discovery. You can find the full program and register on the event page 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.
Poster presentations at MaterialenNL Conference
Researchers from our AMD group, Xuan Zhou and Yatong Wang, have presented their posters titled: High-throughput computational screening of organic cathode materials for Li/Na-ion batteries and AI-aided discovery of 2D materials, respectively, at the first MaterialenNL Conference! Their posters have received significant interest from a wide group of researchers.
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.
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.
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.
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 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!
Publication in Nature Scientific Data
Material databases contain valuable information for energy researchers, but searching them can be time consuming. OPTIMADE consortium now developed a way to make multiple databases interoperable. The results are published in Nature Scientific Data and highlighted in Nature Reviews Materials. You can read more about it in DIFFER’s public news item.
Publication in The Journal of Physical Chemistry Letters
It is a present-day challenge to design and develop electrocatalytic materials for clean energy applications. By using robust high-throughput computational screening methods, we accelerate the virtual exploration of all-inorganic perovskite materials for electrochemical conversion reactions. To learn more, you can find the paper here.
Publication in Applied Surface Science
Hydrogen is a promising energy carrier, but new technological solutions are required for its efficient storage. In a collaborative project with researchers from China and Australia, we explored the use of metal-doped carbonous materials for high-density hydrogen storage. The full paper is openly accessible here.
Publication in Journal of Energy Chemistry
Our work entitled Surface charging activated mechanism change: A computational study of O, CO, and CO2interactions on Ag electrodes has been published in Journal of Energy Chemistry. Electrocatalytic and plasma-activated processes receive increasing attention in catalysis. In this work, we used the neutral and progressively charged Ag(111) metal surfaces as a model electrode to study the interactions of O, CO, and CO2 under plasma-activated conditions.