Get in touch
555-555-5555
mymail@mailservice.com
Mr. Tomacruz successfully defends his master’s thesis
Aug 30, 2022
On August 23, 2022, Mr. Jan Goran T. Tomacruz, a member of the Laboratory of Electrochemical Engineering (LEE), successfully completed the defense of his thesis, "Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions." His thesis adviser is Dr. Joey D. Ocon and co-advised by Dr. Allan Abraham B. Padama. Dr. Julie Anne D. Del Rosario served as the panel's chair, and Dr. Miguel Francisco Remolona served as the reader. This study was motivated with the urgent task to reduce fossil fuel consumption from the energy industry, the development of materials for electrochemical processes such as carbon conversion and fuel cell reactions have been increasing in importance. Noble transition metals are often regarded to have ideal catalytic activities for these reactions but are costly. Recently, computational techniques like Density Functional Theory (DFT) have been coupled with black-box Machine Learning (ML) regression methods for high-throughput adsorption energy prediction and material screening among bimetallic alloys, but now deal with challenges in interpreting structure-property relationships from these models. Interpretation methods are techniques that can provide model explanations without compromising on accuracy.
In this work, three fine-tuned regression models were trained to predict the adsorption
energies of carbon, hydrogen, and oxygen on 26 fcc(111) transition metals and 400 fcc(111) bimetallic alloys using features collected from online databases and DFT calculations on adsorbate-free surfaces. Model-agnostic interpretation methods were also tasked to evaluate global feature importance and local feature effects and to compare them with theoretical models.
Random forest regression and Gaussian process regression demonstrated the highest
accuracies in predicting adsorption energies but require improvements to be comparable with literature. In addition, interpretation methods were able to highlight the importance of the theoretical models for transition metals, and the feature effects in the regression models are consistent with their trends. Overall, this interpretable ML-DFT approach can be applied to transition metals and their derivatives for atomic adsorption energy prediction and model interpretation if data preprocessing and hyperparameter optimization are refined.
The body content of your post goes here. To edit this text, click on it and delete this default text and start typing your own or paste your own from a different source.
The National Academy of Science and Technology Philippines (NAST PHL) conducted a three-part webinar series on the Innovations for Human and Planet Health and Security to promote open innovation and collaboration as a defining factor of socio-economic development. Highly esteemed NAST members of the representative divisions of various fields in science, awardees, and experts were invited to tackle the current innovation ecosystem of the Philippines and the innovative solutions that address food security and climate change. Aimed to promote multidisciplinary discourse and partnerships, the event was participated by researchers, policymakers, government officials, and the general public. Among the prestigious roster of resource speakers was Prof. Joey D. Ocon who delivered his talk on “Next Generation Batteries and Green Hydrogen with Renewables: Opportunities in the Clean Energy Transition” during the third segment of the NAST PHL Innovation Series. Prof. Ocon shared insights on the crucial role of energy storage technologies in the transition to renewable energy sources and the scalability of energy systems that can help satisfy the energy demand in the country. As part of the vertically-integrated R&D agenda of the Laboratory of Electrochemical Engineering (LEE), he also introduced water electrolyzer technologies involved in the production of Green Hydrogen. Moreover, the research facilities in LEE such as the CHED-LAKAS funded Hydrogen as Vector for Energy (HyVE) Research Facility and the DOST-NICER funded Advanced Batteries Center, both of which are first of its kind within the country, were highlighted as well as their capabilities and future endeavors. In the area of commercialization, Prof. Ocon discussed the multi-scale approach of the startup Nascent Technologies Corporation and its mission on industrial decarbonization by providing technologies and solutions for various energy storage applications. Through information dissemination in his thematic talk, more innovators and collaborators can come forward in support of the vision of the ongoing projects led by Prof. Ocon and devise integrative innovations that can contribute to the clean energy transition in the Philippines. Reference: https://nast.dost.gov.ph/index.php/13-news-press-releases/752-nast-phl-to-conduct-webinar-series-on-innovations-for-food-security-climate-change
Researchers of ๐๐๐ ๐ฃ๐’๐ ๐ฃ๐ฟ๐ผ๐ท๐ฒ๐ฐ๐ ๐ก๐ฒ๐
๐๐๐ฒ๐ป has achieved a significant breakthrough: the development of the ๐๐ก๐ข๐ฅ๐ข๐ฉ๐ฉ๐ข๐ง๐๐ฌ' ๐๐ข๐ซ๐ฌ๐ญ ๐๐จ๐๐ข๐ฎ๐ฆ-๐๐จ๐ง ๐๐๐ญ๐ญ๐๐ซ๐ข๐๐ฌ (๐๐๐๐ฌ). These batteries incorporated three families of cathodes such as ๐๐ง๐ช๐จ๐จ๐๐๐ฃ ๐ฝ๐ก๐ช๐ ๐ผ๐ฃ๐๐ก๐ค๐๐ช๐๐จ (๐๐ฝ๐ผ๐จ), ๐๐๐ฎ๐๐ง๐๐ ๐๐ง๐๐ฃ๐จ๐๐ฉ๐๐ค๐ฃ ๐๐๐ฉ๐๐ก ๐๐ญ๐๐๐๐จ (๐๐๐๐๐จ), ๐๐ฃ๐ ๐๐ค๐ก๐ฎ๐๐ฃ๐๐ค๐ฃ๐๐ ๐พ๐ค๐ข๐ฅ๐ค๐ช๐ฃ๐๐จ. With abundant and cost-effective sodium, SIBs offer a sustainable alternative to traditional lithium-ion batteries, holding immense potential for renewable energy applications. This achievement showcases ๐๐ถ๐น๐ถ๐ฝ๐ถ๐ป๐ผ ๐ถ๐ป๐ป๐ผ๐๐ฎ๐๐ถ๐ผ๐ป and sets the stage for a cleaner, more sustainable energy landscape. --- ๐๐ฑ๐๐ฎ๐ป๐ฐ๐ฒ๐ฑ ๐๐ฎ๐๐๐ฒ๐ฟ๐ถ๐ฒ๐ ๐๐ฒ๐ป๐๐ฒ๐ฟ ๐ฃ๐ต๐ถ๐น๐ถ๐ฝ๐ฝ๐ถ๐ป๐ฒ๐ (๐๐๐ ๐ฃ๐) is a collaborative R&D program between Technological Institute of the Philippines (TIP) and University of the Philippines Diliman (UPD) funded by the Department of Science and Technology (DOST) through DOST-Science for Change Program. The three projects under this program focus on innovating different battery chemistries. The ๐ก๐ฒ๐
๐๐๐ฒ๐ป ๐ฃ๐ฟ๐ผ๐ท๐ฒ๐ฐ๐ aims to develop advanced cathode materials for next-generation batteries. The ๐ฅ๐๐๐๐ฒ๐น๐น ๐ฃ๐ฟ๐ผ๐ท๐ฒ๐ฐ๐ targets to renew the Edison Battery using advanced cell architecture. ๐๐๐๐-๐๐จ ๐ฃ๐ฟ๐ผ๐ท๐ฒ๐ฐ๐ pursues to develop advanced lead acid batteries with embedded ultrasonics.
CONTACT US
(+632) 8981-8500 local 3213
lee.upd@gmail.com
Pilot Plant, Department of Chemical Engineering, C. P. Garcia Ave., University of the Philippines Diliman, Quezon City, Philippines, 1101
ABOUT
ONGOING PROJECTS
