Insights into the effect of Pt doping of Cu(110)/H₂O for methanol decomposition: a density functional theory study
2016
Zhang, Yong-Chao | Zuo, Zhi-Jun | Ren, Rui-Peng | Lv, Yong-Kang
Density functional theory calculations with the periodic slab model are performed to investigate the mechanism of methanol decomposition with different ratios of Pt doped into Cu(110)/H₂O surfaces. Three catalyst models are constructed, denoted 9Pt–Cu(110)/H₂O, 3Pt–Cu(110)/H₂O and 1Pt–Cu(110)/H₂O. Comparing the results with those from experiments conducted on a Cu(110)/H₂O surface, the interactions between CH₃O and the constructed substrates are weakened, and the adsorption strength of CH₂O, CHO and CO is enhanced. The optimal pathway for methanol decomposition on the 9Pt–Cu(110)/H₂O surface is CH₃OH → CH₂OH → CH₂O → CHO → CO; the favorable pathway for methanol decomposition on 3Pt–Cu(110)/H₂O, 1Pt–Cu(110)/H₂O and Cu(110)/H₂O surfaces is CH₃OH → CH₃O → CH₂O → CHO → CO. Comparing the activation energies and reaction energies of each step, the Pt dopant promotes the C–H bond scission of CH₃O and the dehydrogenation of CH₂O, but slightly hinders the O–H bond breaking of CH₃OH. In general, monatomic Pt doping into the Cu(110) surface (1Pt–Cu(110)/H₂O) can result in excellent catalytic activation considering the price of Pt and the catalyst resistance to CO poisoning. Finally, linear scaling relations for the main elementary steps involved in CH₃OH decomposition on 9Pt–Cu(110)/H₂O, 3Pt–Cu(110)/H₂O and 1Pt–Cu(110)/H₂O surfaces are identified.
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