Competitive Paths for Methanol Decomposition on Ruthenium: A DFT Study

• Type: Article in International Scientific Journal
• Date: 2015

Authors

Moura, AS (Author) Other; Jose L C Fajin (Author) FCUP; Pinto, ASS (Author) Other; Mandado, M (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Journal of Physical Chemistry C

Vol. 119 No. 6

Pages: 27382-27391

ISSN: 1932-7447

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 14 Citations

Scopus - 17 Citations

Other information

Authenticus ID: P-00J-Y3Y

DOI: 10.1021/acs.jpcc.5b06671

Abstract (EN): Methanol decomposition is one of the key reactions in direct methanol fuel cell (DMFC) state-of-the-art technology, research, and development. However, its mechanism still presents many uncertainties, which, if answered, would permit us to refine the manufacture of DMFCs. The mechanism of methanol decomposition on ruthenium surfaces was investigated using density functional theory and a periodic supercell approach. The possible pathways, involving either initial C-H, C-O or O-H scission, were defined from experimental evidence regarding the methanol decomposition on ruthenium and other metallic surfaces. The study yielded the O-H scission pathway as having both the most favorable energetics and kinetics. The computational data, which present a remarkable closeness with the experimental results, also indicate methanol adsorption, the starting point in all possible pathways, to be of weak nature, implying a considerable rate of methanol desorption from the ruthenium, compromising the reaction.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10