Imaging covalent bond formation by H atom scattering from graphene

Hongyan Jiang, Marvin Kammler, Feizhi Ding, Yvonne Dorenkamp, Frederick R. Manby, Alec. M. Wodtke, Thomas F. Miller, Alexander Kandratsenka, Oliver Bünermann

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Abstract

Viewing the atomic-scale motion and energy dissipation pathways involved in forming a covalent bond is a longstanding challenge for chemistry. We performed scattering experiments of H atoms from graphene and observed a bimodal translational energy loss distribution. Using accurate first-principles dynamics simulations, we show that the quasi-elastic channel involves scattering through the physisorption well where collision sites are near the centers of the six-membered C-rings. The second channel results from transient C-H bond formation, where H atoms lose 1 to 2 electron volts of energy within a 10-femtosecond interaction time. This remarkably rapid form of intramolecular vibrational relaxation results from the C atom's rehybridization during bond formation and is responsible for an unexpectedly high sticking probability of H on graphene.

Original languageEnglish
Pages (from-to)379-382
Number of pages14
JournalScience
Volume364
Issue number6438
DOIs
Publication statusPublished - 26 Apr 2019

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Jiang, H., Kammler, M., Ding, F., Dorenkamp, Y., Manby, F. R., Wodtke, A. M., Miller, T. F., Kandratsenka, A., & Bünermann, O. (2019). Imaging covalent bond formation by H atom scattering from graphene. Science, 364(6438), 379-382. https://doi.org/10.1126/science.aaw6378