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.
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.
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).
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.
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.
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.
Co-adsorption energies and C–H distances of CxHy + H system.
Analysis of micro-kinetic model.
Energy decomposition of the calculated activation energy of the first hydrogenation step (unit: eV).
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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