Computational Materials Design & Discovery Lab @ KAIST
Notice
(채용 공고) KAIST 신소재공학과 CMDD 연구실에서 함께 연구하실 연구원, 연구교수님을 찾습니다. 본 연구실은 실험과 계산과학을 통해 이차전지 소재를 개발하는 연구를 활발히 수행하고 있습니다.
포지션1) 계산과학 연구자 (상세 공고)
- DFT, MD, 머신러닝 기반으로 소재 연구 경험자
- 재료과학, 화학공학, 물리학, 화학 등 관련 분야 학/석/박사 학위자
포지션2) 소재 개발 자율화 연구자
- 소재 합성/평가 연구 경험자
- AI/로봇 기반 실험 자동화 프로젝트에 관심 있는 연구자
- 재료과학, 화학공학, 기계공학, 전자공학 등 관련 분야 학/석/박사 학위자
관심 있으신 분들은 경력 및 연구성과를 알수 있는 이력서(CV)를 dseo at kaist.ac.kr로 제출해주세요.
Our research interests are focused on understanding the materials' properties and reaction mechanism at atomic scale and developing new energy storage materials such as electrodes and solid electrolytes for rechargeable batteries using by combining experimental and computational methods. We are also interested in automated materials discovery for energy applications using artificial intelligence (AI), machine learning (ML), and robotics. See the details.
Keywords: lithium-ion batteries, first-principles, density functional theory, DFT, artificial intelligence, machine learning, self-driving lab
본 연구실에서는 제일원리 (first-principles) 전산모사 기법을 통해 이차전지용 전극 소재와 고체 전해질 소재에 대해 원자 단위에서 깊이 있게 이해하고 이를 바탕으로 신규 소재를 개발하고 기존 소재의 성능 향상시키는 연구를 진행하고 있습니다. 개발된 소재를 실험적으로 고상법, 기계화학적 합성법 등으로 합성하고 리튬이온전지(코인셀, 파우치셀)와 전고체전지(가압셀)를 직접 만들어 성능을 검증하고 작동원리와 열화 매커니즘을 찾아 성능 개선 연구를 진행하고 있습니다. 연구실 내에서 실험과 전산모사를 동시에 수행함으로 시너지 있고 효율적인 연구 개발을 진행하고 있습니다. 또한 인공지능 (artificial intelligence)과 기계학습 (Machine learning), 로봇공학 (robotics)을 조합하여 자동 합성/분석을 통한 재료 개발에 대한 연구를 진행하고 있습니다. (자세한 내용 보기)
키워드: 카이스트, 리튬 이온 전지, 배터리, 이차전지, 전고체전지, 고체전해질, 합성, 실험, 제일원리계산, 밀도범함수이론, 인공지능, 머신러닝, 자율 실행 연구실, 자율 주행 실험실
Recent News
May 2024
Dae-hyung`s recent work on 'Nearly all-active-material cathodes free of nickel and cobalt for Li-ion batteries' with Prof. Jinhyuk Lee at McGill University was published in Energy & Environmental Science on March 27, 2024 (헤럴드경제, 데일리안, 부산일보, 세계일보, IT조선, 전자신문, 동아사이언스, 조선비즈 등).
We have developed a high-performance next-generation lithium-ion battery cathode that eliminates the need for costly nickel and cobalt. This cathode(DRX) is based on manganese materials and incorporates multi-walled carbon nanotubes (MWCNT) to improve electronic conductivity and volume stability during battery operation. With an energy density of approximately 1050 Wh/kg, this new cathode design provides a 40% increase in energy density compared to traditional cathodes.
February 2024
Jaekyeong, Jinyeong and Ukseon won the Excellence Award as a team 'Atomic Architects' at Materials - AI model presentation of 2024 Winter material informatics education in Korea Research Institute of Standards and Science (KRISS). Congratulations!!
January 2024
Prof. Dong-Hwa Seo was invited at 48th International Conference and Exposition on Advanced Ceramics and Composites conference (ICACC 2024), January 31, 2024 at the Hilton Daytona Beach Resort and Ocean Center in Daytona Beach, Florida, USA and delivered a presentation on the topic of “Nanocomposite Engineering of Heterogeneous Mn-based Cation-Disordered Cathodes for High-Performance and Low-Cost Lithium-ion Batteries”.
Dr. Dong-Yeon Kim`s recent work on the bifunctional electrocatalysts for acidic overall water splitting with Prof. Jungki Ryu has been published in Advanced Materials on January 11, 2024 (연합뉴스, 부산일보, 뉴시스, 전자신문, 조선비즈, 월간수소경제 등).
This study unveils the synthesis of a robust, bifunctional electrocatalyst via the electrochemical evolution of Ru-based polyoxometalates into Si,W-codoped RuOx (RuSiW) for efficient acidic water splitting. Exploiting the synergistic effects of Si and W codoping, RuSiW catalyst achieves remarkable activity and stability for acidic hydrogen and oxygen evolution reactions.
November 2023
Dr. Hyun-woo Ha and Yoonjung Choi joined the group for Researcher. Welcome to CMDD lab!
October 2023
Prof. Dong-Hwa Seo was invited at the 6th International Conference on Molecular Simulation (ICMS 2023), October 9, 2023 at National Taiwan University, Taipei, Taiwan and delivered a presentation on the topic of "First-principles Study on the Stabilization of Oxidized Lattice Oxygen for High-Energy Li-Rich Cathodes".
Jaekyeong won the Korean Institute of Metals and Materials 2023 Fall Conference Excellence in Poster Award. Congratulations!!
Sang-Hyo Kim and Hyeonjong Lee joined the group for Undergraduate Research Internship. Welcome to CMDD lab!
포스코 미래기술연구원의 지원을 받아 세라믹 소재 합성을 위한 무인 자율 실험실 개발 및 구축 연구를 수행하게 되었습니다.
서울대학교, 홍익대학교, 차세대융합기술연구원과 KAIST 연구진으로 구성된 디지털연구혁신선도기관육성사업 "계층적 모듈 기반 무인 자율 실험실"에 참여해서 2026년까지 리튬이차전지 소재 개발을 위한 무인 자율 실험실을 구축하게 되었습니다.
September 2023
고려대학교, 화학연구원, 동국대학교와 KAIST 연구진으로 구성된 미래기술연구실 "멀티스케일 산소안정성 개선을 통한 초고안전성-고에너지밀도 양극소재 및 리튬이차전지 구현"에 참여해서 2028년까지 과충전시에도 안전한 양극소재 및 리튬이차전지에 대해 연구하게 되었습니다.
August 2023
Jae-Seung and Minjun won Samsung Global Technology Symposium (Samsung GTS) 2023 Excellence in Poster & Motivate Award and Innovate & Motivate Award, respectively. Congratulations!!
July 2023
You-Yeob's recent work on the thermally regenerative electrochemical cycles system with Prof. Hyun-Wook Lee has been published in Advanced Materials! (울산매일신문, 경상일보 등)
June 2023
Jae-Seung and Dea-Hyung won GCIM2023 Best Poster and Outstanding Poster Awards, respectively. Congratulations!!
May 2023
Ukseon's recent work on the new liquid electrolyte for safer Li-ion batteries with Dr. Minah Lee and Dr. Jayeon Baek has been published in Energy & Environmental Science! (동아일보, 연합뉴스, 매일경제, 조선일보 등) This is featured on the front cover.
Jae-Seung's recent work on electrostatic covalent organic frameworks (COFs) for improved Li metal batteries (LMBs) with Prof. Sang-Young Lee has been published in ACS Energy Letter!
Jae-Seung's recent work on the new concept of solid electrolytes for all-solid-state batteries with Prof. Kyung-Wan Nam & Prof. Yoon Seok Jung has been published in Nature Communications! (조선비즈, 베리타스알파)
March 2023
Eunryeol and Dong-Hwa's recent work on the new cathode materials for Li-ion batteries with Prof. Jinhyuk Lee at McGill University and Prof. Hyun-Wook Lee at UNIST has been published in Advanced Materials! It has been featured on the front cover.
We reveal the multiphase heterogeneous nature of ultrahigh-energy Mn-based partially disordered Li-ion cathodes through combined experimental and computational studies. This fundamental understanding enables novel nanocomposite design, wherein a phase fraction of the nanocomposites is manipulated. Consequently, cathodes engineered via nanocomposite engineering exhibit superior reversible redox properties and improved cycle retention.
November 2022
서동화 교수가 ‘세계 상위 1% 연구자(HCR)’에 선정되었습니다. HCR은 분야별로 논문이 인용된 횟수를 정리해 매년 발표하는 ‘상위 1% 연구자’ 명단입니다. 올해 명단에 이름을 올린 한국 기관 소속 연구자는 70명(중복 제외 63명)입니다. 서동화 교수는 리튬이온전지를 비롯한 이차전지 분야의 전문가로 여러 분야에서 상당한 영향력을 갖는 우수 연구자(Cross-field)로 뽑혔습니다. (연합뉴스, 매일경제 외 25개의 신문, 방송 매체에 보도됨)
Dong-Hwa is listed as one of Clarivate’s Highly Cited Researchers (HCR) 2022.
Highly Cited Researchers have demonstrated significant and broad influence reflected in their publication of multiple highly cited papers over the last decade. These highly cited papers rank in the top 1% by citations for a field or fields and publication year in the Web of Science™. Of the world’s population of scientists and social scientists, Highly Cited Researchers™ are 1 in 1,000.
September 2022
Dong-Yeon and Dong-Hwa's recent work with Prof. Soojin Park at POSTECH has been published in Advanced Functional Materials!
We developed an anode-free Li metal battery with an ion-conductive layer coated Cu current collector in typical carbonate-based electrolytes, which delivered exceptionally high discharge capacity retention. Our DFT calculations demonstrated the beneficial effect of Li hosting behavior of the ion-conductive layer. [KBS, 연합뉴스, 동아과학, 매일경제, 한국경제, 전자신문 등]
August 2022
Yubin Chung, and Youngkwang Jung joined the group as a MS student. Welcome to CEMS lab!
July 2022
Jae Eun Joo joined the group for Undergraduate Research Internship. Welcome to CEMS lab!
April 2022
Youngkwang Jung joined the group for Undergraduate Research Internship. Welcome to CEMS lab!
한국에너지기술연구원, 한국원자력연구원, 한양대학교, 전남대학교, GIST, 부경대학교, 숙명여자대학교 등의 연구과 함께 산업통산자원부 주관의 "저탄소 고부가 전극 재제조 혁신기술개발사업"에 대해 5년간 연구하게 되었습니다.
Our team with Prof. Hyun-Kon Song (ECHE, UNIST) will work on new organic electrolyte for Li-metal batteries funded by SAMSUNG Future technique development foundation.
March 2022
Minjun Kwon, SeungHui Ham, and Jaekyeong Han joined the group as a PhD student. Hojoon Kim, Yuseon Choi, and Ukseon Shin joined the group for Undergraduate Research Internship. Welcome to CEMS lab!
We are going to work on lithium-excess cathode materials for lithium-ion batteries funded by POSCO TJ Park Foundation (2022~2024).
January 2022
Seung Ho joined the group for Undergraduate Research Internship. Welcome to CEMS lab!
We are going to work on cathode materials for lithium-ion batteries funded by LG Chem (2022~2023).
We got a new glove box (KIYON), Mixer/Mill Machine (SPEX 8000D Dual Mixer/Mill), Spray Dryer (Yamato ADL311-A), and 48 more channels for Battery Cycler System (WonATech WBCS3000).