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- Fu, Wenzhao, 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 ...