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Volumn 12, Issue 33, 2010, Pages 9845-9851

A first principles study of water dissociation on small copper clusters

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EID: 77955855009     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c001006e     Document Type: Article
Times cited : (29)

References (42)
  • 30
    • 85035245260 scopus 로고    scopus 로고
    • 2O, Cu-O and Cu-H bonds of 5.18 eV, 0.22 eV, 3.68 eV, and 2.78 eV, respectively, compared reasonably well with the corresponding experimental values of 5.10 eV, 0.22 eV, 2.85 eV and 2.75 eV. (ref. 34-37) We note here that the gas phase experimental values on CuO and CuH were derived at very high temperatures, while computationally, the bond energies were calculated at 0 K under the harmonic approximation. The lower values of computed bond energies are thus expected
    • 2O, Cu-O and Cu-H bonds of 5.18 eV, 0.22 eV, 3.68 eV, and 2.78 eV, respectively, compared reasonably well with the corresponding experimental values of 5.10 eV, 0.22 eV, 2.85 eV and 2.75 eV. (ref. 34-37) We note here that the gas phase experimental values on CuO and CuH were derived at very high temperatures, while computationally, the bond energies were calculated at 0 K under the harmonic approximation. The lower values of computed bond energies are thus expected
  • 39
    • 85035214136 scopus 로고    scopus 로고
    • 2O molecule. This energy is considerably higher than the conventional H-bond energy since the adsorption of the first water molecule on the cluster gives rise to a weaker O-H bond in the molecule and thus enhances the interaction strength with the second water molecule, which also interacts weakly with the Cu atoms nearby
    • 2O molecule. This energy is considerably higher than the conventional H-bond energy since the adsorption of the first water molecule on the cluster gives rise to a weaker O-H bond in the molecule and thus enhances the interaction strength with the second water molecule, which also interacts weakly with the Cu atoms nearby
  • 41
    • 85035222713 scopus 로고    scopus 로고
    • The discrepancy is likely due to the fact that the surface calculation was done with two adjacent OH species on the surface without presence of H adatoms. In our calculation, the starting geometry was chosen based on full geometry optimization of two dissociated water molecules (Fig. 6)
    • The discrepancy is likely due to the fact that the surface calculation was done with two adjacent OH species on the surface without presence of H adatoms. In our calculation, the starting geometry was chosen based on full geometry optimization of two dissociated water molecules (Fig. 6)


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.