The surface structure of heterogeneous catalysts is fundamental to understanding catalytic mechanisms, establishing structure–activity relationships, and designing new catalytic materials. In real catalytic systems, surfaces often undergo reconstruction during preparation, pretreatment, and reaction because of interactions with adsorbates, and thus differ significantly from simple bulk-terminated models. Although experimental techniques can reveal the periodicity and general atomic arrangement of reconstructed surfaces, precise structural determination remains challenging, and conventional theoretical methods are often inefficient for this purpose. In recent years, the research group has carried out systematic theoretical studies of surface reconstruction on representative metals and metal oxides, while developing efficient genetic-algorithm-based methods for surface structure optimization. For rutile TiO2(011)-2×1, the group identified the optimal reconstructed structure and proposed possible reconstruction pathways based on metastable configurations. For Au(100), the group found that adsorbates can induce reconstruction into local Au(111)-like domains, which facilitate O2 activation during CO oxidation. For CeO2(110) and CeO2(100), the group clarified general reconstruction patterns of oxide surfaces, with particular emphasis on the driving forces and catalytic implications of reconstruction on the polar CeO2(100) surface. These studies provide insight into the dynamic nature of catalyst surfaces and highlight the importance of advanced algorithms for realistic catalyst modeling.
Speaker
Prof. Xueqing Gong
School of Chemistry and Chemical Engineering, SJTU
Time
2026.5.13 12:00-13:30