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A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster
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10.1063/1.3692292
/content/aip/journal/jcp/136/10/10.1063/1.3692292
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692292

Figures

Image of FIG. 1.
FIG. 1.

Top view and side view of the oxygen defective anatase (101) surface (a); Top view and side view of the oxygen defective rutile (110) surface (b); the black ball signs the O2C site.

Image of FIG. 2.
FIG. 2.

Top view and side view of the most stable structure of Pd4 cluster with distorted tetrahedral structures adsorb on Pd4/TiO2–A–Ov (a) and Pd4/TiO2–R–Ov (b) surfaces. Bond lengths are in Å.

Image of FIG. 3.
FIG. 3.

Partial density of states onto the frontier molecule orbital of acetylene molecule; HOMO and LUMO on anatase (101), rutile (110) surfaces and free molecular acetylene are in (a), (b), and (c).

Image of FIG. 4.
FIG. 4.

Reaction steps of acetylene hydrogenation on the isolated Pd4 cluster (a), Pd4/TiO2–A–Ov (b), and Pd4/TiO2–R–Ov (c). Activation energy, reaction heat, and corresponding geometry parameters of TS are pointed out. Bond lengths are in Å.

Image of FIG. 5.
FIG. 5.

Some unselective reaction steps of acetylene hydrogenation on Pd4/TiO2–A–Ov and Pd4/TiO2–R–Ov. Activation energy, reaction heat, and corresponding geometry parameters of TS are pointed out. Bond lengths are in Å.

Image of FIG. 6.
FIG. 6.

Comparison between the two supports (anatase and rutile) for the temperature dependence of the selectivity (a), the total reaction rate (b), ethylene formation rate (c), ethane formation rate (d), the surface coverage of ethylene (e), and the surface coverage of ethyl (f) by the micro-kinetic model. (□) simulation results of Pd4/TiO2–A–Ov catalyst; (○) simulation results of Pd4/TiO2–R–Ov catalyst. Unit for reaction rate is site−1 s−1.

Tables

Generic image for table
Table I.

Co-adsorption energies and C–H distances of CxHy + H system.

Generic image for table
Table II.

Analysis of micro-kinetic model.

Generic image for table
Table III.

Energy decomposition of the calculated activation energy of the first hydrogenation step (unit: eV).

Generic image for table
Table IV.

The adsorption energies of ethylene (Eads) on the Pd4/TiO2–A–Ov, Pd4/TiO2–R–Ov surfaces at different H coverages (θH) (unit: eV).

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/content/aip/journal/jcp/136/10/10.1063/1.3692292
2012-03-13
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692292
10.1063/1.3692292
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