Vibrational control of selective bond cleavage in dissociative chemisorption of methanol on Cu(111)

Jialu Chen, Xueyao Zhou, Yaolong Zhang and Bin Jiang ()
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Jialu Chen: University of Science and Technology of China
Xueyao Zhou: University of Science and Technology of China
Yaolong Zhang: University of Science and Technology of China
Bin Jiang: University of Science and Technology of China

Nature Communications, 2018, vol. 9, issue 1, 1-7

Abstract: Abstract Controlling product branching ratios in a chemical reaction represents a desired but difficult achievement in chemistry. In this work, we demonstrate the first example of altering the branching ratios in a multichannel reaction, i.e., methanol dissociative chemisorption on Cu(111), via selectively exciting specific vibrational modes. To this end, we develop a globally accurate full-dimensional potential energy surface for the CH3OH/Cu(111) system and perform extensive vibrational state-selected molecular dynamics simulations. Our results show that O–H/C–H/C–O stretching vibrational excitations substantially enhance the respective bond scission processes, representing extraordinary bond selectivity. At a given total energy, the branching ratio of C–O/C–H dissociation can increase by as large as 100 times by exciting the C–O stretching mode which possesses an unprecedentedly strong vibrational efficacy on reactivity. This vibrational control can be realized by the well-designed experiment using a linearly polarized laser.

Date: 2018
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DOI: 10.1038/s41467-018-06478-6

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