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Density functional study of methanol decomposition on clean and O or OH adsorbed PdZn(111)
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10.1063/1.4800092
/content/aip/journal/jcp/138/18/10.1063/1.4800092
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4800092

Figures

Image of FIG. 1.
FIG. 1.

Structures of initial states (ISs), transition states (TSs), and final states (FSs) for methanol dehydrogenation through O–H cleavage on clean PdZn (111) surface (a), O-assisted PdZn (111) surface (b), and OH-assisted PdZn (111) surface (c). Blue, green, red, and white balls denote Zn, Pd, O, and H atoms, respectively. The labeled bond length is in Å.

Image of FIG. 2.
FIG. 2.

Structures of initial states (ISs), transition states (TSs), and final states (FSs) for methanol dehydrogenation through C–H cleavage on clean PdZn (111) surface (a), O-assisted PdZn (111) surface (b), and OH-assisted PdZn (111) surface (c). Blue, green, red, and white balls denote Zn, Pd, O, and H atoms, respectively. The labeled bond length is in Å.

Image of FIG. 3.
FIG. 3.

Structures of initial state (IS), transition state (TS), and final state (FS) for methanol dehydrogenation through C–O cleavage on clean PdZn (111). Blue, green, red, and white balls denote Zn, Pd, O, and H atoms, respectively. The labeled bond length is in Å.

Image of FIG. 4.
FIG. 4.

Comparison of potential energy surfaces of methanol decomposition on PdZn (111) surface.

Tables

Generic image for table
Table I.

Calculated reaction heats (ΔH), energy barriers (E, in eV), pre-exponential factors (in s), and the rate constants (in s) of the reaction pathways for methanol decomposition on PdZn(111). The values in parentheses are the zero-point energy (ZPE) corrected results.

Generic image for table
Table II.

Comparison of reaction heats for the C–H and O–H bond scission in methanol.

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/content/aip/journal/jcp/138/18/10.1063/1.4800092
2013-05-08
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional study of methanol decomposition on clean and O or OH adsorbed PdZn(111)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4800092
10.1063/1.4800092
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