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A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface.

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Title: A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface.
Authors: Yuk, Simuck F.1, Asthagiri, Aravind1 asthagiri.1@osu.edu
Source: Surface Science. Nov2014, Vol. 629, p28-34. 7p.
Subjects: Lactates, Copper compounds, Density functional theory, Adsorption capacity, Chirality, Surface chemistry, Dispersion (Chemistry)
Abstract: We used dispersion-corrected density function theory (DFT) to investigate the enantiospecific adsorption of R- and S-methyl lactate on the chiral Cu (643) R surface. Initial study of methyl lactate adsorbed on the Cu (111) surface revealed that the most strongly bound states are associated with interaction of the hydroxyl and alkoxide group with the surface. Using dispersion-corrected DFT-derived pre-factors and desorption energies within the Redhead analysis predicts peak temperatures that are in relatively good agreement with experimental values for molecular methyl lactate desorption from both the Cu (111) and Cu (643) R surface. The global minimum of S-methyl lactate is more firmly bound by 9.5 kJ/mol over its enantiomer on the Cu (643) R surface, with a peak temperature difference of 25 K versus an experimental value of 12 K. [ABSTRACT FROM AUTHOR]
Copyright of Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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Header DbId: egs
DbLabel: Engineering Source
An: 98665762
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface.
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  Data: <searchLink fieldCode="AR" term="%22Yuk%2C+Simuck+F%2E%22">Yuk, Simuck F.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Asthagiri%2C+Aravind%22">Asthagiri, Aravind</searchLink><relatesTo>1</relatesTo><i> asthagiri.1@osu.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Surface+Science%22">Surface Science</searchLink>. Nov2014, Vol. 629, p28-34. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Lactates%22">Lactates</searchLink><br /><searchLink fieldCode="DE" term="%22Copper+compounds%22">Copper compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+capacity%22">Adsorption capacity</searchLink><br /><searchLink fieldCode="DE" term="%22Chirality%22">Chirality</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+chemistry%22">Surface chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Dispersion+%28Chemistry%29%22">Dispersion (Chemistry)</searchLink>
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  Data: We used dispersion-corrected density function theory (DFT) to investigate the enantiospecific adsorption of R- and S-methyl lactate on the chiral Cu (643) R surface. Initial study of methyl lactate adsorbed on the Cu (111) surface revealed that the most strongly bound states are associated with interaction of the hydroxyl and alkoxide group with the surface. Using dispersion-corrected DFT-derived pre-factors and desorption energies within the Redhead analysis predicts peak temperatures that are in relatively good agreement with experimental values for molecular methyl lactate desorption from both the Cu (111) and Cu (643) R surface. The global minimum of S-methyl lactate is more firmly bound by 9.5 kJ/mol over its enantiomer on the Cu (643) R surface, with a peak temperature difference of 25 K versus an experimental value of 12 K. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1016/j.susc.2014.03.007
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      – Code: eng
        Text: English
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        PageCount: 7
        StartPage: 28
    Subjects:
      – SubjectFull: Lactates
        Type: general
      – SubjectFull: Copper compounds
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Adsorption capacity
        Type: general
      – SubjectFull: Chirality
        Type: general
      – SubjectFull: Surface chemistry
        Type: general
      – SubjectFull: Dispersion (Chemistry)
        Type: general
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      – TitleFull: A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface.
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            – D: 01
              M: 11
              Text: Nov2014
              Type: published
              Y: 2014
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