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The effect of Zn addition on the Pd turnover rate (TOR) for the water–gas shift (WGS) reaction was studied on 2 wt% Pd on alumina with Zn content varying from 0 to 19% Zn by weight. Over 85% of the Zn reacted with alumina to form zinc aluminate with a fraction reacting with Pd. The average PdZn coordination number as measured by extended X-ray absorption fine structure (EXAFS) increased monotonically...
We report a combined quantum-mechanics/molecular-mechanics (QM/MM) analysis of H2 dissociation and hydrogen–deuterium (H/D) exchange on four potential active sites inside the TS-1 pores: (1) Au3/T6–Ti-non-defect, (2) Au3/T6–Si-non-defect, (3) Au3/T6–Ti-defect, and (4) Au3/T6–Si-defect. We provide full kinetic and thermodynamic data calculated at standard conditions (298.15 K, 1 atm) for Eley–Rideal...
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