Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review

Hongxia Zhao, Yong Yang, Xin Shu, Yanwei Wang, Qianping Ran

Research output: Contribution to journalReview article

11 Citations (Scopus)


First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products.

Original languageEnglish
Pages (from-to)230-241
Number of pages12
JournalAdvances in Colloid and Interface Science
Publication statusPublished - Jun 1 2018



  • Adsorption
  • Density functional theory
  • First-principle calculations
  • Interfacial properties
  • Mineral surface

ASJC Scopus subject areas

  • Surfaces and Interfaces
  • Physical and Theoretical Chemistry
  • Colloid and Surface Chemistry

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