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Industrial Chemistry | ISSN: 2469-9764 | Volume 4
17
th
International Conference on
May 21-22, 2018 | New York, USA
Industrial Chemistry and Water Treatment
Ind Chem 2018, Volume 4
DOI: 10.4172/2469-9764-C1-009
Adsorption and decomposition of methanol on Ru-Pt/boron-doped graphene surface: ADFT study
Jemal Yimer Damte, Shang-lin Lyu, Ermias Girma Leggesse
and
Jyh Chiang Jiang
National Taiwan University of Science and Technolegy, Taiwan
T
he decomposition reaction of methanol is currently attracting research attention due to the potential widespread
applications of its end products. In this work, a periodic density functional theory (DFT) calculations have been performed
to investigate the adsorption and decomposition of methanol on Ru–Pt/boron doped graphene surface. It was found that
methanol (CH
3
OH) decomposition through O-H bond breaking to form methoxide (CH
3
O) as the initial step, followed by
further dehydrogenation steps which generate, formaldehyde (CH
2
O), formyl (CHO), and carbon monoxide (CO), is found
to be the most favorable reaction pathway. The results showed that CH
3
OH and CO groups prefer to adsorb at the Ru-top
sites, while CH
2
OH, CH
3
O, CH
2
O, CHO, and H
2
groups favor the Ru-Pt bridge sites, showing the preference of Ru atom to
adsorb the active intermediates or species having lone-pair electrons. Based on the results, it was found that the energy barrier
for CH
3
OH decomposition through the initial O-H bond breaking is less than its desorption energy of 0.95eV, showing that
CH
3
OH prefers to undergo decomposition to CH
3
O rather than direct desorption. The study provides in-depth theoretical
insights into the potentially enhanced catalytic activity of Ru–Pt/boron doped graphene surface for methanol decomposition
reactions, thereby contributing to the understanding and designing of efficient catalyst at optimum condition.
jemalyimer.9@gmail.com