Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO2 surface from first principles calculations

Zhichao Chen; Ao Chen; Tianyu Zhang; Jianhong Dai; Yan Song

doi:10.1016/j.cplett.2023.140520

Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO₂ surface from first principles calculations

Zhichao Chen
, Ao Chen
, Tianyu Zhang
, Jianhong Dai^*
, Yan Song

^*Corresponding author for this work

School of Materials Science and Engineering, Harbin Institute of Technology Weihai

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

First-principles calculations were performed to study the adsorption properties of TiO₂/M (M=Co or Fe or Ni) used as materials for DNA detection. The absorption energy, magnetic moment, density of states and charge transfer were studied to distinguish the effect of magnetic atoms in TiO₂ used for DNA detection. Among the three doping systems, the Ni-doped TiO₂ (TiO₂/Ni) shows the best adsorption properties. Therefore, the Ni add-on TiO₂ (TiO₂ + Ni) has been further studied as a contrast. Additionally, solvent effects were considered in order to better simulate the biological environment. The Ni element may have promising application potential for the DNA detection.

Original language	English
Article number	140520
Journal	Chemical Physics Letters
Volume	823
DOIs	https://doi.org/10.1016/j.cplett.2023.140520
State	Published - 16 Jul 2023
Externally published	Yes

Keywords

DNA
Density functional theory
First principle
Surface
Titanium dioxide

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10.1016/j.cplett.2023.140520

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title = "Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO2 surface from first principles calculations",

abstract = "First-principles calculations were performed to study the adsorption properties of TiO2/M (M=Co or Fe or Ni) used as materials for DNA detection. The absorption energy, magnetic moment, density of states and charge transfer were studied to distinguish the effect of magnetic atoms in TiO2 used for DNA detection. Among the three doping systems, the Ni-doped TiO2 (TiO2/Ni) shows the best adsorption properties. Therefore, the Ni add-on TiO2 (TiO2 + Ni) has been further studied as a contrast. Additionally, solvent effects were considered in order to better simulate the biological environment. The Ni element may have promising application potential for the DNA detection.",

keywords = "DNA, Density functional theory, First principle, Surface, Titanium dioxide",

author = "Zhichao Chen and Ao Chen and Tianyu Zhang and Jianhong Dai and Yan Song",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

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day = "16",

doi = "10.1016/j.cplett.2023.140520",

language = "英语",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO2 surface from first principles calculations

AU - Chen, Zhichao

AU - Chen, Ao

AU - Zhang, Tianyu

AU - Dai, Jianhong

AU - Song, Yan

PY - 2023/7/16

Y1 - 2023/7/16

N2 - First-principles calculations were performed to study the adsorption properties of TiO2/M (M=Co or Fe or Ni) used as materials for DNA detection. The absorption energy, magnetic moment, density of states and charge transfer were studied to distinguish the effect of magnetic atoms in TiO2 used for DNA detection. Among the three doping systems, the Ni-doped TiO2 (TiO2/Ni) shows the best adsorption properties. Therefore, the Ni add-on TiO2 (TiO2 + Ni) has been further studied as a contrast. Additionally, solvent effects were considered in order to better simulate the biological environment. The Ni element may have promising application potential for the DNA detection.

AB - First-principles calculations were performed to study the adsorption properties of TiO2/M (M=Co or Fe or Ni) used as materials for DNA detection. The absorption energy, magnetic moment, density of states and charge transfer were studied to distinguish the effect of magnetic atoms in TiO2 used for DNA detection. Among the three doping systems, the Ni-doped TiO2 (TiO2/Ni) shows the best adsorption properties. Therefore, the Ni add-on TiO2 (TiO2 + Ni) has been further studied as a contrast. Additionally, solvent effects were considered in order to better simulate the biological environment. The Ni element may have promising application potential for the DNA detection.

KW - DNA

KW - Density functional theory

KW - First principle

KW - Surface

KW - Titanium dioxide

UR - https://www.scopus.com/pages/publications/85152934937

U2 - 10.1016/j.cplett.2023.140520

DO - 10.1016/j.cplett.2023.140520

M3 - 文章

AN - SCOPUS:85152934937

SN - 0009-2614

VL - 823

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 140520

ER -

Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO₂ surface from first principles calculations

Abstract

Keywords

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