✦ LIBER ✦

Comparative study of dehydrogenation of methanol at Pt(1 1 1)/water and Pt(1 1 1)/vacuum interfaces

✍ Scribed by Yasuharu Okamoto; Osamu Sugino; Yuji Mochizuki; Tamio Ikeshoji; Yoshitada Morikawa

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 288 KB
Volume: 377
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(03)01144-8

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✦ Synopsis

The dehydrogenation of methanol on Pt(1 1 1)/water and Pt(1 1 1)/vacuum interfaces was investigated by using ab initio theoretical calculations. Possible reactive intermediate structures were optimized, and energetically favorable reaction pathways were traced at these two interfaces. When all products formed through the dehydrogenation remained on a Pt(1 1 1) surface, the reaction energy of a whole dehydrogenation was smaller at the Pt(1 1 1)/water interface than that at the Pt(1 1 1)/vacuum interface by about 0.7 eV.

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Comparative study of dehydrogenation of methanol at Pt(1&#xa0;1&#xa0;1)/water and Pt(1&#xa0;1&#xa0;1)/vacuum interfaces

✦ Synopsis

Comparative study of dehydrogenation of methanol at Pt(1 1 1)/water and Pt(1 1 1)/vacuum interfaces