Home Publications Research Grants Inventions & Patents Awards Additional Research Activities Faculties & Institutions Research Areas

Effective surface modifications on BaTiO3: linking structural motifs to methane coupling performance

Gan R, Ziegler A, Meyer B, Nishida Y, Haneda M, Hayakawa T (2025)

---

Publication Type: Journal article

Publication year: 2025

Journal

Book Volume: 713

Article Number: 164164

DOI: 10.1016/j.apsusc.2025.164164

Abstract

In this study we demonstrate that BaTiO3 modified with 3 wt% Ca allows for the emergence of unique reduced structural motifs on the surface, which is correlated to the significant improvement of the catalytic performance of oxidative coupling of methane (OCM), particularly in the selectivity of reaction products. Field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), and CO2 temperature-programmed desorption (CO2-TPD) indicate the presence of dispersed Ca species on the surface of BaTiO3. Furthermore, X-ray photoelectron spectroscopy (XPS) reveals core-level shifts (CLSs) in the Ca- and Ti-XPS spectra originating from novel surface species (Ca* and Ti*) with lower core-electron binding energies. Theoretical insights from density functional theory (DFT) calculations suggest that Ca doping promotes the stability of TiO-like structural motifs on the surface. Oxygen temperature-programmed desorption (O2-TPD) indicates that the modified surface facilitates the generation of reactive oxygen species, which are potentially lined to methane activation. This joint experimental and theoretical approach elucidates for the first time the pivotal role of Ca in the formation of new surface motifs on BaTiO3, contributing to the search for new pathways for improved OCM catalysts and advancing the fundamental understanding of surface chemistry in catalytic processes.

Authors with CRIS profile

Involved external institutions

How to cite

APA:

Gan, R., Ziegler, A., Meyer, B., Nishida, Y., Haneda, M., & Hayakawa, T. (2025). Effective surface modifications on BaTiO3: linking structural motifs to methane coupling performance. Applied Surface Science, 713. https://doi.org/10.1016/j.apsusc.2025.164164

MLA:

Gan, Rongguang, et al. "Effective surface modifications on BaTiO3: linking structural motifs to methane coupling performance." Applied Surface Science 713 (2025).

BibTeX: Download