Evidence map›Paper›PMID 34835664›Full record

ArticleNanomaterials (Basel, Switzerland)2021

Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO

Yin-Pai Lin, Inta Isakoviča, Aleksejs Gopejenko, Anna Ivanova, Aleksandrs Začinskis, Roberts I Eglitis, Pavel N D'yachkov, Sergei Piskunov

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Nanomaterials (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Recent Progress of Ion-Modified TiOMolecules (Basel, Switzerland) · 2024
    Review
  2. N-Rich Doped Anatase TiONanomaterials (Basel, Switzerland) · 2022
    Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

8 authors.

Yin-Pai LinInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.ORCID 0000-0002-3456-9858
Inta IsakovičaInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.
Aleksejs GopejenkoInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.
Anna IvanovaInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.
Aleksandrs ZačinskisInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.
Roberts I EglitisInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.
Pavel N D'yachkovKurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences, Leninskii Pr. 31, 119991 Moscow, Russia.
Sergei PiskunovInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.

Funding

Latvian Council of Science LZP-2018/2-0083
6 · The paper itself

Abstract

On the basis of time-dependent density functional theory (TD-DFT) we performed first-principle calculations to predict optical properties and transition states of pristine, N- and S-doped, and N+S-codoped anatase TiO2 nanotubes of 1 nm-diameter. The host O atoms of the pristine TiO2 nanotube were substituted by N and S atoms to evaluate the influence of dopants on the photocatalytic properties of hollow titania nanostructures. The charge transition mechanism promoted by dopants positioned in the nanotube wall clearly demonstrates the constructive and destructive contributions to photoabsorption by means of calculated transition contribution maps. Based on the results of our calculations, we predict an increased visible-light-driven photoresponse in N- and S-doped and the N+S-codoped TiO2 nanotubes, enhancing the efficiency of hydrogen production in water-splitting applications.

Indexed as

absorption spectraphotocatalysttime-dependent density functional theoryTiO2 nanotubetransition contribution maps

Identifiers

PMID34835664
PMCPMC8625808

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.