Catalytic Materials

The rational design of advanced catalytic materials is pivotal for advancing efficient and sustainable energy conversion technologies. This research focuses on the development of single-atom catalysts (SACs), dual-atom catalysts (DACs), and heterogeneously integrated catalytic systems, enabling precise control over active sites, electronic structures, and reaction pathways.

Single-atom catalysts maximize atomic utilization while providing well-defined active centers, offering fundamental insights into catalytic mechanisms at the atomic scale. Building on this, dual-atom catalysts introduce synergistic interactions between adjacent metal atoms, allowing modulation of adsorption energetics and circumventing conventional scaling relationships.

In parallel, heterogeneous integration strategies—such as coupling catalysts with two-dimensional (2D) materials and conductive supports—are employed to enhance charge transfer, stabilize active sites, and tailor interfacial electronic structures. These hybrid systems serve as versatile platforms for optimizing catalytic performance under realistic operating conditions.

Through first-principles calculations and mechanistic analysis, this work systematically investigates key electrochemical reactions, including:

• Oxygen Reduction Reaction (ORR)

• Oxygen Evolution Reaction (OER)

• Hydrogen Evolution Reaction (HER)

• Carbon Dioxide Reduction Reaction (CO₂RR)

• N2 reduction reaction (NRR)

These insights provide design principles for next-generation electrocatalysts, enabling high activity, selectivity, and durability for energy conversion and environmental applications.

#HeterogeneousIntegration #2DMaterials #WideBandgapSemiconductors #Photocatalysis #WaterSplitting 

Selected Publications

1. LE, Kim Tuyen, Nguyet N.T. Pham, Yinsong Liao, Ashok Ranjan, Hsun Lin, Po-Han Chen, Nguyen Hoang, Ming-Yen Lu, Seung Geol Lee and Jyh Ming Wu*. Piezoelectricity of Strain-Induced Overall Water Splitting of Ni (OH)2/MoS2 Heterostructure. Journal of Materials Chemistry A, 11.7 (2023): 3481-3492

2. Pham, Tan Phat, Minh Tam Le, Minh Dang Le, Hoang Anh Nguyen, Hengquan Guo, Seung Geol Lee, Hsueh-Shih Chen, and Nguyet NT Pham*. "Single–atom Fe/N-embedded graphdiyne as catalysts for hydrogen evolution reaction: A DFT approach." International Journal of Hydrogen Energy 130 (2025): 402-410.

3. Thanasuwannakul, Nut, Chueh-Cheng Yang, Pantita Prapamonton, Chia-Hsin Wang, Nguyet NT Pham*, and Yu-Hsu Chang*. "Insight into the oxygen evolution reaction mechanism catalyzed by phosphate-substituted FeCo 2 O 4 nanosheets: proton-coupled electron transfer assisted adsorbate evolution mechanism investigated by in situ NAP-XPS." Journal of Materials Chemistry A 13, no. 36 (2025): 29900-29910.