Origin of Autocatalytic Behavior of Water over CuZn Alloy in CO2 Hydrogenation
Kailang Li,
Lulu Li,
Xin Chang
et al.
Abstract:Water plays a significant role in CO 2 hydrogenation, which is capable of accelerating the reaction in an autocatalytic manner, but the reason for water promotion in the system is still controversial. This work dissects the mechanisms behind the autocatalytic behavior of water in CO 2 hydrogenation. Based on the stable structure of CuZn(211) alloy under the reaction condition, density functional theory is employed to systematically explore all possible autocatalytic modes of water. We find that the influence o… Show more
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