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Abstract:
The adsorption and decomposition of acetonitrile on the SnO2 (110) surface were investigated by means of first-principles computations. It is found that acetonitrile could be relatively easier decomposed into CH3 and CN fragments on the SnO2 (110) surface than on TiO2 (110), which agrees with the experimental results. The higher activity of the SnO2 (110) surface than the TiO2 (110) surface can be attributed to its higher work function and closer molecular orbital energies.
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THEORETICAL CHEMISTRY ACCOUNTS
ISSN: 1432-881X
Year: 2011
Issue: 1
Volume: 128
Page: 63-67
2 . 1 6 2
JCR@2011
1 . 6 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
WoS CC Cited Count: 9
SCOPUS Cited Count: 9
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
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