Computational Energy Materials Science Lab


We are seeking postdoctoral researchers for the following two positions:

1) Experimental postdoc position: Synthesis of electrode or electrolyte materials for rechargeable batteries; analysis of battery materials; evaluation of electrochemical performances

2) Computational postdoc position: Atomistic modeling for electrochemical systems such as batteries and catalysts using first-principles calculations

Please contact Prof. Dong-Hwa Seo for further information. (email: dseo at

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 computational modeling. 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. 또한 인공지능 (artificial intelligence)기계학습 (Machine learning), 로봇공학 (robotics)을 조합하여 자동 합성/분석을 통한 재료 개발에 대한 연구를 진행하고 있습니다. (자세한 내용 보기)

키워드: 리튬 이온 전지, 배터리, 이차전지, 제일원리계산, 밀도범함수이론, 인공지능, 머신러닝, 자율 실행 연구실, 자율 주행 실험실

Recent News

November 2021

Dong-Yeon and Dong-Hwa's recent work with prof. Ji Wook Jang, prof. Youngsik Kim, prof. Seok Ju Kang at UNIST has been published in JACS Au! We performed a computational study on the catalytic reactions (HER and ORR) in Seawater batteries. [울산 MBC, 부산일보 등]

Sang-Wook received a Gold medal for ICAE Best Poster Award in 6th International Conference on Advanced Electromaterials (ICAE 2021).

현대자동차그룹-서울대 배터리 공동연구센터의 "전고체 배터리(SSB)" 분야에 참여하여 6년간 연구하게 되었습니다. (뉴스)

Our team joined a joint research center of Hyundai Motor Group-Seoul National University to work on solid-state batteries (2021-2027).

October 2021

삼성미래기술육성사업의 지원을 받아 연세대학교 (PI: 정윤석 교수), 동국대학교 (co-PI: 남경완 교수) 연구진과 함께 "특이활성 계면전도를 통한 고이온전도성 고전압안정성 할라이드계 나노복합체 고체전해질 기반 전고체전지"에 대해 3년간 연구하게 되었습니다.

Our team with Prof. Yoon Seok Jung at Yonsei University and Prof. Kyung-Wan Nam at Dongguk University will work on halide-based super ionic conducting solid electrolyte funded by SAMSUNG Future technique development foundation (2021-2024).

September 2021

Our recent work with prof. Chae-Ryong Cho at Pusan National University has been published in Advanced Materials!

Dong-Hwa received POSCO Science Fellowship from POSCO TJ Park Foundation (2022~2023).

We will work on lithium solid electrolytes funded by Samsung SDI (2021~2022).

Two more robot arms (x-Arm 6 and u-Arm from Ufactory) have arrived. We will apply them to multi-purpose autonomous experimental systems.

Yoon-Seong Kim, Hyun-Woo Kim, and Seung-Bong Baek joined the group as a MS student. Jinyeong Choi and Siheon Lee joined the group for Undergraduate Research Internship. Welcome to CEMS lab!

August 2021

서울대학교, UNIST, 전남대, 한국표준과학연구원, 한밭대, KAIST 연구진으로 구성된 "인공지능-스마트랩 기반 산화물 고체전해질 혁신 연구실"에 참여해서 2025년까지 산화물계 고체전해질을 이용한 전고체 리튬 전지에 대해 연구하게 되었습니다.

Our team with Prof. Kisuk Kang at Seoul National University will work on Super ionic conducting oxide solid electrolyte devise via machine learning and process automation funded by National Research Foundation of Korea (2021-2025).

July 2021

Seo-Young (MS 1st year) presented her experience working on Li-ion batteries field as a graduate student in front of the President, the ministers of Republic of Korea and representatives of korean battery companies in "the development strategy of K-battery" held in Ochang, Korea.

김서영 학생 (석사 1년)이 K-배터리 발전 전략보고회 'K-배터리, 세계를 차지(charge)하다!'에서 대통령, 각 장관, 이차전지 회사 대표들 앞에서 이차전지를 연구하는 대학원생의 경험을 발표하였습니다. 발전 전략 중 가장 핵심인 이차전지 전문인력 양성에 정부의 지속적인 투자가 기대됩니다. (관련 언론기사: 연합뉴스, 매일경제, 한국경제 등)

One more liquid handler, Opentron OT-2 with 300ul & 1000ul auto pipetting module has arrived. We will develop autonomous laboratory for screening polymer materials funded by LG Chem.

June 2021

Our proposal for "Material Research Data Platform Program (소재 연구데이터 플랫폼 사업단)" funded by National Research Foundation of Korea has been officially selected. CEMS lab will work on "Development of data-driven engineering for design of novel solid electrolyte materials (데이터 기반 고체전해질 소재 설계 기술 개발)" for next 7 years.

May 2021

Our recent work with prof. Jinhyuk Lee at McGill University and prof. Ju Li at MIT has been published in Advanced Energy Materials!

Development of disordered‐rocksalt (DRX) Li‐ion cathodes based on the percolation theory of Li diffusion has steered researchers to consider “Li‐excess” (x > 1.1 in LixTM2−xO2; TM = transition metal) as being critical for high performance. It is demonstrated that Li‐excess benefits are chemistry specific at the nanoparticle scale and that DRXs made with low‐voltage TMs do not require Li‐excess for high capacity.

Liquid handler (ARA Handy 40) has arrived. It will work for "Autonomous Li-ion BAttery Testing Robot SyStem (ALBATROSS)" and other project.

More news