Programme

I.6 -- Invited, VCTP-51

Date: Tuesday, 4 August 2026

Time: 10:30 - 11:10

Multi-scale simulations of chemical reactions at surfaces and interfaces

H. H. Halim (1), M.R. Al Fauzan(1), T.N. Pham(1), J.I.G. Enriquez(1), and Y. Morikawa(1)*

(1) The University of Osaka

Chemical reactions at solid surfaces are important in wide range of fields, including heterogeneous catalysis, electrochemistry, semiconductor processes, adhesion, and so on. Understanding these elementary reaction processes at the atomic level is crucial for elucidating the factors governing surface reactivity for designing materials and reaction processes with more desirable properties. Surface science research has actively explored the adsorption and reaction processes of atoms and molecules on well-defined surfaces at the atomic level, with the goal of elucidating the elementary processes of surface reactions. However, even for the same metal surfaces, the reactivity can differ significantly between a catalyst under realistic conditions and a clean solid surface under ultrahigh vacuum, a problem known as the “pressure gap” and/or “materials gap”. The structure and chemical state of the interface during reactions constantly change dynamically due to the influence of finite temperature and ambient gases, making direct observation of these changes crucial. In this presentation, we will review our recent research works with multi-scale simulations of surface reaction processes, including strong metal-support interactions in heterogeneous catalysis[1], the graphitization of diamond surfaces[2], CO-induced cluster formation on Cu surfaces[3, 4] and NO reduction reactions by CO on Cu surfaces[5]. References [1] T. N. Pham, B. A. Choi Tan, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa, ACS Catal. 14, 1443-1458 (2024). [2] J. I. G. Enriquez, H. H. Halim, T. Yamasaki, M. Michiuchi, K. Inagaki, M. Geshi, I. Hamada, Y. Morikawa, Carbon, 226, 119223 (2024). [3] H. H. Halim, R. Ueda, and Y. Morikawa, J. Phys. : Condens. Matter, 35, 495001 (2023). [4] W.O.N. Fitriah R., H.H.Halim, M.F. Anshor, Y. Yamada, S. Ramadhani, F. A. Mubarok, S. E. M. Putra, A. L. Ivansyah, T. D. K. Wungu, Suprijadi, Y. Morikawa, and F. Muttaqien, ACS Catal., 16, 5068-5079 (2026). [5] M. R. Al Fauzan, T. N. Pham, H. H. Halim, and Y. Morikawa, ACS Catal., in press, DOI: 10.1021/acscatal.5c09328

Presenter: Morikawa Yoshitada