Programme

P.31 -- Posters, VCTP-51

Date: Tuesday, 4 August 2026

Time: 09:30 - 10:30

Formic Acid Decomposition on Pd–Au Catalysts for Green Hydrogen Production

Huynh Thi Lan Trinh (1), Nguyen Thi Xuan Huynh (1), Thanh Ngoc Pham* (2,3), Nguyen Le Bao Tran (4,5), Thanh Hai Nguyen (6)

(1) Quy Nhon University,170 An Duong Vuong, Gia Lai, Viet Nam (2) An Giang University, 18 Ung Van Kiem, An Giang, Viet Nam (3) Vietnam National Univeristy- Ho Chi Minh city, Ho Chi Minh, Vietnam (4) Phenikaa Institute of Advanced Study (PIAS), Phenikaa University, Hanoi 12116,Vietnam (5) Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116,Vietnam (6) High Technology Innovation Center, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Nghia Do, Ha Noi, 11307, Vietnam

Hydrogen is considered a promising clean energy carrier for sustainable energy development. Among hydrogen storage materials, formic acid (HCOOH) has attracted significant attention due to its high hydrogen content, safe storage, and easy transportation. In this study, the catalytic performance and reaction mechanism of formic acid decomposition on Pd–Au catalysts were investigated using Density Functional Theory (DFT) combined with Machine Learning Interatomic Potentials (MACE) and ML-NEB calculations. Various Pd–Au surface configurations were constructed and optimized to evaluate the adsorption behavior of HCOOH and reaction intermediates. Particular attention was paid to the two competing reaction pathways: the dehydrogenation pathway via HCOO* intermediates leading to H₂ and CO₂ formation, and the dehydration pathway via COOH* intermediates associated with CO production. Adsorption energies, activation barriers, and electronic structures were analyzed to clarify the role of Au doping in modifying the catalytic activity and selectivity of Pd surfaces. The results are expected to identify the most favorable pathway for hydrogen generation while suppressing CO formation, providing theoretical guidance for the design of efficient Pd–Au catalysts toward green hydrogen production.

Presenter: Huỳnh Thị Lan Trinh