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Adsorption and activation of molecular oxygen over atomic copper(I/II) site on ceria

Abstract:
Supported atomic metal sites have discrete molecular orbitals. Precise control over the energies of these sites is key to achieving novel reaction pathways with superior selectivity. Here, we achieve selective oxygen (O2) activation by utilising a framework of cerium (Ce) cations to reduce the energy of 3d orbitals of isolated copper (Cu) sites. Operando X-ray absorption spectroscopy, electron paramagnetic resonance and density-functional theory simulations are used to demonstrate that a [Cu(I)O2]3- site selectively adsorbs molecular O2, forming a rarely reported electrophilic η2-O2 species at 298 K. Assisted by neighbouring Ce(III) cations, η2-O2 is finally reduced to two O2-, that create two Cu-O-Ce oxo-bridges at 453 K. The isolated Cu(I)/(II) sites are ten times more active in CO oxidation than CuO clusters, showing a turnover frequency of 0.028 ± 0.003 s-1 at 373 K and 0.01 bar PCO. The unique electronic structure of [Cu(I)O2]3- site suggests its potential in selective oxidation.
Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1038/s41467-020-17852-8

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Role:
Author
ORCID:
0000-0003-2100-4310
More by this author
Role:
Author
ORCID:
0000-0002-1235-686X
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Role:
Author
ORCID:
0000-0002-6527-1982


Publisher:
Springer Nature
Journal:
Nature Communications More from this journal
Volume:
11
Issue:
1
Article number:
4008
Publication date:
2020-08-11
Acceptance date:
2020-07-22
DOI:
EISSN:
2041-1723
Pmid:
32782245


Language:
English
Keywords:
Pubs id:
1125881
Local pid:
pubs:1125881
Deposit date:
2020-10-19

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