Abstract
Abstract The O–H/C–H scission of methanol on Pt clusters is a crucial step in direct methanol fuel cells applications. The first dehydrogenation process of methanol on Ptnq clusters (n = 5, 13, 19; q = 0, +1, −1) in various charge states is studied. Our findings indicate that methanol adsorbs more easily on cationic Ptn+ than on neutral Ptn or anionic Ptn−. However, the adsorption capacity of methanol on Ptnq gradually decreases with increasing cluster size, especially for CH3OH on Ptn+, which decreases significantly (from −57.61 kcal/mol to −16.41 kcal/mol). Compared with Ptn and Ptn+, the energy barrier of O–H/C–H bond cleavage is significantly reduced by injecting an electron into Ptn to form Ptn−, and the activity of the catalyst is improved. However, the energy barrier of O–H/C–H cleavage increases gradually with cluster size, leading to a decrease in catalytic activity. The effect of charge weakens as cluster size increases, and small clusters with injected electrons exhibit better catalytic activity.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Journal of Electrochemical Energy Conversion and Storage
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.