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- Duan, Xuezhi, et al. Show all 6 Authors
- Industrial & engineering chemistry process design and development 2019 v.58 no.5 pp. 1888-1895
- acetylene; activation energy; active sites; byproducts; catalysts; catalytic activity; energy; ethane; hydrogenation; models; nanoparticles; palladium; particle size; process design
- ... Catalysis is a kinetics behavior, and developing the kinetics-assisted discrimination of the active sites is an important yet challenging issue in the heterogeneous catalysis. Herein, we combine the multifaceted kinetics analysis with the model calculations to discriminate the dominant active sites in Pd-catalyzed semihydrogenation of acetylene. The size-insensitive activation energy of ≥3.1 nm si ...
- Duan, Xuezhi, et al. Show all 9 Authors
- Industrial & engineering chemistry process design and development 2019 v.58 no.33 pp. 15119-15126
- active sites; catalysts; catalytic activity; chemical bonding; desorption; dissociation; energy; gold; hydrogen; hydrogen peroxide; hydrogenation; oxygen; process design
- ... Fundamental understanding of the structure sensitivity of Au-catalyzed H₂O₂ formation from H₂ with O₂ is of prime scientific and industrial significance. Herein, DFT calculations are employed to reveal the underling nature of the site-dependent H₂O₂ formation activity and selectivity over three typical Au(111), Au(100), and Au(211) sites. The hydrogen dissociation is suggested as the rate-determin ...