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- W2321163361 abstract "Abstract The mechanism of CO2 reduction by H2 at atmospheric pressure was investigated on Ru(0 0 0 1) by coupling density functional theory (DFT) calculations with mean-field microkinetic modeling. The initial CO2 hydrogenation step leading to CH4 production was shown to occur through CO2 dissociation and subsequent hydrogenation of CO∗ to CHO∗. The dissociation of CHO∗ to form CH∗ and O∗ was identified as the rate limiting step for CH4 formation, while the rate limiting step for CO production through the reverse water gas shift reaction was identified as CO∗ desorption. Based on a scaling relations analysis of competing CHO∗ dissociation and CO∗ desorption, O∗ adsorption energy was found to be an effective descriptor of differences in selectivity between CO and CH4 production previously observed on late-transition metal catalysts. These mechanistic insights provide critical information to guide the design of catalysts with tunable selectivity for CO2 reduction by H2 at atmospheric pressure." @default.
- W2321163361 created "2016-06-24" @default.
- W2321163361 creator A5047217534 @default.
- W2321163361 creator A5052736306 @default.
- W2321163361 creator A5053944649 @default.
- W2321163361 date "2016-11-01" @default.
- W2321163361 modified "2023-10-17" @default.
- W2321163361 title "Mechanism of CO2 reduction by H2 on Ru(0 0 0 1) and general selectivity descriptors for late-transition metal catalysts" @default.
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- W2321163361 doi "https://doi.org/10.1016/j.jcat.2016.03.016" @default.
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