View in EDS

First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals.

Saved in:
Bibliographic Details
Title: First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals.
Authors: Yuk, Simuck F.1 (AUTHOR), Lee, Mal-Soon1 (AUTHOR) malsoon.lee@pnnl.gov, Akhade, Sneha A.1,2 (AUTHOR), Nguyen, Manh-Thuong1 (AUTHOR), Glezakou, Vassiliki-Alexandra1 (AUTHOR), Rousseau, Roger1 (AUTHOR)
Source: Catalysis Today. Apr2022, Vol. 388, p208-215. 8p.
Subjects: Benzaldehyde, Activation energy, Surface charges, Carbon offsetting, Density functional theory, Catalytic hydrogenation, Platinum group
Abstract: [Display omitted] • A site preference for H 2 adsorption is different between Pt and Pd surfaces. • The site competition between H and benzaldehyde is seen on Pt unlike Pd surface. • The benzaldehyde is strongly adsorbed and hence reduced on the charged Pd surface. • The presence of H 2 O solvent and surface charge impacts hydrogenation on Pd(111). Understanding the hydrogenation of organic compounds in the aqueous phase has always been fundamentally important for improving carbon neutral pathways to fuels and value-added chemicals. In this study, we investigated both thermodynamic and kinetic profiles of benzaldehyde hydrogenation over the Pd(111) and Pt(111) metal surfaces using density functional theory (DFT) and ab initio molecular dynamic (AIMD) simulations. The adsorption of H 2 shows the mixed preference of H adsorption sites on the Pt(111), while the fcc adsorption site is dominant for H on the Pd(111). When benzaldehyde is added to the systems, we observe a strong reduction of benzaldehyde on charged Pd (111) surface compared with that on neutral surface. In contrast, charged state of the Pt(111) surface does not change their interaction. Subsequent hydrogenation reaction of benzaldehyde over Pd(111), proceeding via Langmuir-Hinshelwood mechanism, is affected by two major factors: the presence of H 2 O solvent and surface charge. The presence of H 2 O solvent greatly reduces the activation energy of C H and O H bond formation during the hydrogenation process. Furthermore, the hydrogenation step via C H bond formation is preferred thermodynamically and kinetically over O H bond formation during thermocatalytic hydrogenation, while the opposite trend holds true during electrocatalytic hydrogenation. [ABSTRACT FROM AUTHOR]
Copyright of Catalysis Today 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.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 155338945
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Yuk%2C+Simuck+F%2E%22">Yuk, Simuck F.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lee%2C+Mal-Soon%22">Lee, Mal-Soon</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> malsoon.lee@pnnl.gov</i><br /><searchLink fieldCode="AR" term="%22Akhade%2C+Sneha+A%2E%22">Akhade, Sneha A.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Nguyen%2C+Manh-Thuong%22">Nguyen, Manh-Thuong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Glezakou%2C+Vassiliki-Alexandra%22">Glezakou, Vassiliki-Alexandra</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rousseau%2C+Roger%22">Rousseau, Roger</searchLink><relatesTo>1</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Catalysis+Today%22">Catalysis Today</searchLink>. Apr2022, Vol. 388, p208-215. 8p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Benzaldehyde%22">Benzaldehyde</searchLink><br /><searchLink fieldCode="DE" term="%22Activation+energy%22">Activation energy</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+charges%22">Surface charges</searchLink><br /><searchLink fieldCode="DE" term="%22Carbon+offsetting%22">Carbon offsetting</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Catalytic+hydrogenation%22">Catalytic hydrogenation</searchLink><br /><searchLink fieldCode="DE" term="%22Platinum+group%22">Platinum group</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] • A site preference for H 2 adsorption is different between Pt and Pd surfaces. • The site competition between H and benzaldehyde is seen on Pt unlike Pd surface. • The benzaldehyde is strongly adsorbed and hence reduced on the charged Pd surface. • The presence of H 2 O solvent and surface charge impacts hydrogenation on Pd(111). Understanding the hydrogenation of organic compounds in the aqueous phase has always been fundamentally important for improving carbon neutral pathways to fuels and value-added chemicals. In this study, we investigated both thermodynamic and kinetic profiles of benzaldehyde hydrogenation over the Pd(111) and Pt(111) metal surfaces using density functional theory (DFT) and ab initio molecular dynamic (AIMD) simulations. The adsorption of H 2 shows the mixed preference of H adsorption sites on the Pt(111), while the fcc adsorption site is dominant for H on the Pd(111). When benzaldehyde is added to the systems, we observe a strong reduction of benzaldehyde on charged Pd (111) surface compared with that on neutral surface. In contrast, charged state of the Pt(111) surface does not change their interaction. Subsequent hydrogenation reaction of benzaldehyde over Pd(111), proceeding via Langmuir-Hinshelwood mechanism, is affected by two major factors: the presence of H 2 O solvent and surface charge. The presence of H 2 O solvent greatly reduces the activation energy of C H and O H bond formation during the hydrogenation process. Furthermore, the hydrogenation step via C H bond formation is preferred thermodynamically and kinetically over O H bond formation during thermocatalytic hydrogenation, while the opposite trend holds true during electrocatalytic hydrogenation. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Catalysis Today 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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=155338945
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.cattod.2020.07.039
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 8
        StartPage: 208
    Subjects:
      – SubjectFull: Benzaldehyde
        Type: general
      – SubjectFull: Activation energy
        Type: general
      – SubjectFull: Surface charges
        Type: general
      – SubjectFull: Carbon offsetting
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Catalytic hydrogenation
        Type: general
      – SubjectFull: Platinum group
        Type: general
    Titles:
      – TitleFull: First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Yuk, Simuck F.
      – PersonEntity:
          Name:
            NameFull: Lee, Mal-Soon
      – PersonEntity:
          Name:
            NameFull: Akhade, Sneha A.
      – PersonEntity:
          Name:
            NameFull: Nguyen, Manh-Thuong
      – PersonEntity:
          Name:
            NameFull: Glezakou, Vassiliki-Alexandra
      – PersonEntity:
          Name:
            NameFull: Rousseau, Roger
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 04
              Text: Apr2022
              Type: published
              Y: 2022
          Identifiers:
            – Type: issn-print
              Value: 09205861
          Numbering:
            – Type: volume
              Value: 388
          Titles:
            – TitleFull: Catalysis Today
              Type: main
ResultId 1