Understanding Methanol Coupling on SrTiO3 from First Principles

Runhong Huang, Victor Fung, Yafen Zhang, David R. Mullins, Zili Wu, De En Jiang

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Perovskites are interesting materials for catalysis due to their great tunability. However, the correlation of many reaction processes to the termination of a perovskite surface is still unclear. In this study, we use the methanol coupling reaction on the SrTiO3(100) surface as a probe reaction to investigate direct C-C coupling from a computational perspective. We use density functional theory to assess methanol adsorption, C-H activation, and direct C-C coupling reactions on the SrTiO3(100) surface of different terminations. We find that, although methanol molecules dissociatively adsorb on both A and B terminations with similar strength, the dehydrogenation and C-C coupling reactions have significantly lower activation energies on the B termination than on the A termination. The predicted formation of methoxy and acetate on the SrTiO3(100) B termination can well explain the ambient-pressure XPS data of methanol on the single-crystal SrTiO3(100) surface at 250 °C. This work suggests that a choice of B termination of perovskites would be beneficial for the C-C coupling reaction of methanol.

Original languageEnglish
Pages (from-to)7210-7216
Number of pages7
JournalJournal of Physical Chemistry C
Volume122
Issue number13
DOIs
StatePublished - Apr 5 2018

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