Imaging covalent bond formation by H atom scattering from graphene

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

doi:10.1126/science.aaw6378

Title: Imaging covalent bond formation by H atom scattering from graphene

Journal Article · Thu Apr 25 00:00:00 EDT 2019 · Science

DOI:https://doi.org/10.1126/science.aaw6378· OSTI ID:1610797

; Kammler, Marvin; Ding, Feizhi;

;

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.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0004993; SC0019390

OSTI ID:: 1610797

Journal Information:: Science, Vol. 364, Issue 6438; ISSN 0036-8075

Publisher:: AAAS

Country of Publication:: United States

Language:: English

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