First-principles study of the adsorption of carboxylic acid on cu(111)

Norio Nunomura*, Jun Yamashita, Masahiko Hatakeyama, Satoshi Sunada

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The geometric structure and electronic properties of the adsorption of organic carboxylic acids on the closed-packed Cu(111) surface have been addressed by periodic density functional theory (DFT) calculations. We also have taken into account van der Waals (vdW) interaction by the VdW-DF method. The optimized structures show that formic and acetic acids have stable structures of molecular adsorption in clean copper surfaces. We find that the adsorption energies at 1/16 ML coverage are -0.27, -0.30 and -0.10 eV for formic, acetic, and propionic acid, respectively. On the other hand, in the case of vdW-DF, their adsorption energies increased to -0.63, -0.70 and -0.73 eV.

Original languageEnglish
Title of host publicationPhysical Properties and Application of Advanced Materials
EditorsKenji Matsuda, Pham Mai Khanh, Dang Quoc Khanh, Le Van Lich
PublisherTrans Tech Publications Ltd
Pages48-53
Number of pages6
ISBN (Print)9783035714586
StatePublished - 2020
Event13th International Conference on the Physical Properties and Application of Advanced Materials, ICPMAT 2018 - Hanoi, Viet Nam
Duration: 2018/09/042018/09/07

Publication series

NameMaterials Science Forum
Volume985 MSF
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Conference

Conference13th International Conference on the Physical Properties and Application of Advanced Materials, ICPMAT 2018
Country/TerritoryViet Nam
CityHanoi
Period2018/09/042018/09/07

Keywords

  • Carboxylic acid
  • Copper surface
  • Density functional theory

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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