15 Dec 2025
Recently, Tianyu Guo, a 2025 bachelor’s graduate from the Department of Chemistry and Materials Science, School of Science, at Xi’an Jiaotong-Liverpool University (XJTLU), has published groundbreaking research as first author in the prestigious international journal Chemical Engineering Journal (Impact Factor: 13.2). The paper, titled “From Chemisorption to Physisorption: A Synergistic Computational Screening Approach to Exploit N-Rich Covalent Organic Frameworks for Methyl Iodide Capture,” was co-authored with Associate Professor Lifeng Ding, who serves as the corresponding author.
Solving a Long-Standing Challenge: A Novel Dual-Mode Screening Framework
Covalent organic frameworks (COFs) have emerged as a leading platform for porous adsorbent development due to their high crystallinity, tunable structures, and exceptional stability, making them ideal for applications such as chemical separation and air purification. However, conventional computational methods struggle to simultaneously and accurately evaluate both chemisorption (chemical adsorption) and physisorption (physical adsorption) capabilities of a material, a critical limitation when designing systems for capturing hazardous gases like methyl iodide (CH?I).
To address this challenge, Tianyu and her research team pioneered an integrated approach that combines density functional theory (DFT) calculations with grand canonical Monte Carlo (GCMC) simulations. They developed an innovative “four-stage synergistic computational screening framework”, which, for the first time, systematically deciphers the dual adsorption mechanisms of CH?I in nitrogen-rich COFs.
Their study reveals that diverse nitrogen sites within the COF backbone, featuring sp, sp?, and sp? hybridization, not only enhance chemisorption through N-methylation reactions but also synergistically boost physisorption via pore confinement effects. This dual-action mechanism significantly improves overall methyl iodide capture efficiency.
Using this framework, the team successfully identified two high-performance N-rich COF candidates, offering robust theoretical guidance and clear design principles for next-generation adsorbents targeting methyl iodide removal—particularly relevant in nuclear waste treatment.
From XJTLU to HKUST: The Rise of a Young Researcher
During her undergraduate studies, Tianyu actively participated in research under the mentorship of Dr. Ding, contributing to both the Summer Undergraduate Research Fellowship (SURF) and her Final Year Project (FYP). Immersed in XJTLU’s vibrant research environment and supported by dedicated faculty guidance, she cultivated a strong foundation in computational chemistry and demonstrated remarkable independence, creativity, and problem-solving skills.
Tianyu has now begun her PhD studies in Chemistry at the Hong Kong University of Science and Technology (HKUST), where she continues to explore computational materials science. Reflecting on her journey, she said:
“Scientific research is a continuous journey into the unknown. I hope to achieve more breakthroughs in computation-driven materials design and contribute to solving real-world challenges in environmental and energy technologies.”
This achievement not only highlights the exceptional research capabilities of XJTLU undergraduates but also underscores the university’s success in fostering interdisciplinary talent and advancing cutting-edge scientific inquiry.
Content：Dr Lifeng Ding
Review: Professor John Moraros
15 Dec 2025