Published in
Royal Society of Chemistry, Catalysis Science & Technology, 24(9), p. 7003-7015, 2019
DOI: 10.1039/c9cy01069f
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The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks
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Abstract
Transition-metal catalysts supported on a metal–organic framework have been screened computationally to reveal the best catalytic candidates for hydrogen elimination reactions, which are critical in many catalytic cycles.