DFT and Computational Materials Science

We combine density functional theory (DFT) calculations with materials synthesis and electrochemical experiments to investigate adsorption, interfacial interactions, and the behavior of battery materials. Our computational interests also include electronic structure and bandgap engineering in two-dimensional materials.

Connecting atomistic calculations with battery experiments

Our 2024 Small Methods study combines a ZIF-67/Mo-MXene-derived Co–NC/Mo₂C host with lithium–selenium battery experiments. Quantum ESPRESSO calculations compare the adsorption of selenium and lithium polyselenides on Co–NC and Mo₂C, helping interpret how the host binds soluble intermediates alongside the measured electrochemical performance.

합성과 전기화학 실험에 DFT 계산을 결합해 배터리 재료의 흡착과 계면 상호작용을 연구합니다. 대표적으로 2024년 Small Methods 논문에서는 Co–NC와 Mo₂C에 대한 셀레늄 및 리튬 폴리셀레나이드의 흡착 에너지를 계산하여, 실험에서 관찰한 중간체 포집과 전기화학 거동을 원자 수준에서 해석했습니다.

Original research combining experiments and DFT

Sowjanya Vallem, Seunghyun Song, Yoonju Oh, and Joonho Bae. “Sustainable ZIF-67/Mo-MXene-Derived Nanoarchitecture Synthesis: An Enhanced Durable Performance of Lithium–Selenium Batteries.” Small Methods 8(10), 2400294 (2024). DOI: 10.1002/smtd.202400294

DFT contribution: PBE-based adsorption-energy calculations for selenium and lithium polyselenides on Co–NC and Mo₂C, supporting the experimental study of a lithium–selenium cathode host.

Man Li, Seunghyun Song, Yang Li, Mengmeng Chu, Tao Chen, Churl Seung Lee, and Joonho Bae. “Novel DNA-based polysulfide sieves incorporated with MOF providing excellent 3D Li+ pathway for high-performance lithium-sulfur batteries.” Applied Surface Science 614, 156163 (2023). DOI: 10.1016/j.apsusc.2022.156163

DFT contribution: analysis of polysulfide binding by DNA functional groups complements experiments on a DNA/CNT–MOF Janus interlayer designed to retain polysulfides and support lithium-ion transport.

Related reviews

Yoonju Oh, Seunghyun Song, and Joonho Bae. “A Review of Bandgap Engineering and Prediction in 2D Material Heterostructures: A DFT Perspective.” International Journal of Molecular Sciences 25(23), 13104 (2024). DOI: 10.3390/ijms252313104

A review of electronic-structure calculations, bandgap engineering, and the limitations of DFT predictions in 2D heterostructures.

Sowjanya Vallem, Sada Venkateswarlu, Yang Li, Seunghyun Song, Man Li, and Joonho Bae. “MXene- and MOF-based single-atom catalysts for next-generation batteries chemistry: A synergy of experimental and theoretical insights.” Energy Storage Materials 65, 103159 (2024). DOI: 10.1016/j.ensm.2023.103159

A review connecting experimental findings with theoretical insights into single-atom catalysts for battery reactions.

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