My research focuses on integrating computational approaches, including density functional theory (DFT), ab initio and force field-based molecular dynamics (MD), and machine learning (ML), to discover and refine advanced energy materials and catalysts. The materials I investigate include reticular materials (MOFs/COFs), metals/alloys, metal oxides, quantum dots, 2D materials, and amorphous molten salts. My primary goal is to address major challenges in sustainable chemical production, energy conversion, and storage, covering topics such as OER/ORR/HER, H₂O/CO₂ splitting, and selective hydrocarbon conversion. Additionally, I work on functional materials like semiconductors.

Key achievements include:

v  Descriptor Engineering for Bridging the Gap between ML and Chemistry:

·     Developed IR/Raman-based descriptors for accurately predicting molecular adsorption properties on metals/alloys using ML. Broadens the application of spectroscopic tools in surface chemistry and catalysis (J. Am. Chem. Soc. 2022, 144, 16069).

·     Introduced electric dipole-related descriptors for predicting surface−adsorbates interactions (J. Am. Chem. Soc. 2020, 142, 7737), highlighted by Science's “Editors' Choice” as “a promising new type of catalytic descriptor” (Science 2020, 368, 727-728).

v  High-throughput Material Screening to Guide Experimental Design and Synthesis:

·     Established a DFT + ML workflow for rapid exploration of 0.2 million perovskite material space, targeting chemical looping air separation, energy storage, and CO₂ splitting. Over 30 predicted materials have been experimentally verified to outperform commercial standards. (Energy Environ. Sci. 2022, 15, 1512; Adv. Energy Mater. 2023, 2203833; Adv. Energy Mater. 2024, 17, 6279)

·     Computationally investigated 200+ metal oxide nanoclusters to assess their catalytic activity for methane-to-methanol conversion. (EES Catal. 2024, 2, 351-364; ACS Catal. 2024, 14, 18708)

v  Catalytic and Material Mechanism Insights:

Collaborating closely with experimental groups to unravel complexities in the processes and reactions related to CO₂ reduction (Science 2024, 384, 540), electrocatalysis (Angew. Chem. Int. Ed. 2021, 60, 19262; Nat. Commun. 2021, 12, 709), photocatalysis (J. Mater. Chem. A 2019, 7, 6143), and chemical looping applications (Sci. Adv. 2022, 8, eabo7343; Nat. Commun. 2022, 13, 718).