Oxygen-Promoted Methane Activation on Copper

Niu, Tianchao; Jiang, Zhao; Zhu, Yaguang; Zhou, Guangwen; van Spronsen, Matthijs A.; Tenney, Samuel A.; Boscoboinik, J. Anibal; Stacchiola, Dario

doi:10.1021/acs.jpcb.7b06956

Title: Oxygen-Promoted Methane Activation on Copper

Journal Article · Wed Nov 01 00:00:00 EDT 2017 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.7b06956· OSTI ID:1411144

Niu, Tianchao ^[1]; Jiang, Zhao ^[2]; Zhu, Yaguang ^[3];

^[3]; van Spronsen, Matthijs A. ^[4]; Tenney, Samuel A. ^[5];

^[5];

^[5]

Brookhaven National Lab. (BNL), Upton, NY (United States); Nanjing Univ. of Science & Technology, Xiaolingwei (China)
Xi'an Jiaotong Univ., Xi'an (China)
State Univ. of New York, Binghamton, NY (United States)
Harvard Univ., Cambridge, MA (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

The role of oxygen in the activation of C–H bonds in methane on clean and oxygen-precovered Cu(111) and Cu₂O(111) surfaces was studied with combined in situ near-ambient-pressure scanning tunneling microscopy and X-ray photoelectron spectroscopy. Activation of methane at 300 K and “moderate pressures” was only observed on oxygen-precovered Cu(111) surfaces. Density functional theory calculations reveal that the lowest activation energy barrier of C–H on Cu(111) in the presence of chemisorbed oxygen is related to a two-active-site, four-centered mechanism, which stabilizes the required transition-state intermediate by dipole–dipole attraction of O–H and Cu–CH₃ species. Furthermore, the C–H bond activation barriers on Cu₂O(111) surfaces are large due to the weak stabilization of H and CH₃ fragments.

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Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 1411144

Report Number(s):: BNL-114713-2017-JA; KC0403020; TRN: US1800182

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 122, Issue 2; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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