Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study

  • Liuxie Liu
  • Kai Li
  • Xiao Chen
  • Xiaoqin Liang
  • Yan Zheng
  • Laicai Li
Original Paper


The adsorption of 20 amino acids (AAs) on the (101) surface of anatase titanium dioxide (TiO2) has been investigated under the scheme of density functional theory. Through the analysis of adsorption geometries, amino group and side chains of AAs have been identified as the major side to adsorb on TiO2, while the carboxyl group prefers to stay outside to avoid the repulsion between negatively charged oxygen from TiO2 and AAs. On the surface, two-coordinated oxygen is the major site to stabilize AAs through O–H interactions. The above conclusion does not change when it is in the aqueous solution based on the calculations with AAs surrounded by explicit water molecules. The above knowledge is helpful in predicting how AAs and even peptides adsorb on inorganic materials.

Graphical abstract

The adsorption of 20 amino acids (AAs) on the (101) surface of anatase titanium dioxide (TiO2) has been investigated under the scheme of density functional theory.


Anatase (101) surface Amino acids Density functional theory Adsorption 



We acknowledge the Education Committee of Sichuan Province (18ZB0487) for financial support.

Supplementary material

894_2018_3641_MOESM1_ESM.doc (3 mb)
ESM 1 Adsorption structures and energies (eV, below every picture) for AAs on anatase TiO2 (101) surface generated from MD calculation and further optimized at DFT level. Different local minimum obtained from DFT calculations and tests with DFT + U. (DOC 3058 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.College of Chemistry and Material ScienceSichuan Normal UniversityChengduChina
  2. 2.Institute of Atomic and Molecular PhysicsSichuan UniversityChengduChina

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