Sc/C codoping effect on the electronic and optical properties of the TiO<sub>2</sub> (101) surface: a first-principles study

Li, Dongxiang; Li, Ruiqin; Zeng, Fanjin; Wang, Shuyi; Yan, Wanjun; Deng, Mingsen; Cai, Shaohong

doi:10.1039/d1ra05756a

Cited by 6 publications

(1 citation statement)

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“…There are several methods ,, that can modify the materials and improve their sensing properties. Element doping is also an effective way of modifying the performance of metal oxide semiconductor gas sensors. − …”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Li,

Zhang,

Dong

et al. 2023

ACS Appl. Nano Mater.

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Volatile organic compounds (VOCs) pose a significant threat to human health, and it is essential to develop advanced VOC gas sensors by understanding the mechanisms. Metal oxide semiconductor gas sensors have the advantages of high sensitivity, high-temperature resistance, stability, and safety. The rational design of crystal facets and doping components can improve the sensing properties. However, the time-consuming experimental optimization of the sensor design has tremendously inhibited the development of the new sensing material. Nevertheless, density functional theory (DFT) calculations shined a light on the fundamental understanding of the sensing mechanism at the molecular level and accelerated the sensor design process. In this study, we used DFT calculations to investigate the sensing properties of the P-doped Co 3 O 4 (111) surface toward methanol, methane, formic acid, water, and formaldehyde. Results showed that P doping changed the surface electronic distribution, increased the charge transfer of HCHO, and enhanced the adsorption energy of other molecules. The significant difference in adsorption energy between H 2 O and HCHO indicates that the P-doped surface exhibits certain antihumidity properties in HCHO sensing. Our work broadens the application of P-doped Co 3 O 4 (111) in the VOC gas-sensing field and provides a theoretical basis for designing metal oxide semiconductor gas sensors.

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Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Li,

Zhang,

Dong

et al. 2023

ACS Appl. Nano Mater.

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The charge transfer feature and high photocatalytic activity of S-scheme TiO2/h-BN heterostructure from first-principles

Zhou

et al. 2022

Applied Surface Science

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Novel NiVFeO nanocrystals: Exploring physical properties and sustainable sunlight-driven photocatalytic degradation efficiency of organic pollutants

Mbarki,

Massoudi,

Rebey

2024

Ceramics International

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Sc/C codoping effect on the electronic and optical properties of the TiO₂ (101) surface: a first-principles study

Abstract: The Sc/C-codoped TiO2 (101) surface with 5.56% impurity concentration exhibited optimal photocatalytic performance in the visible region, which may be helpful for designing the high-performance of photocatalysts by doping.

Cited by 6 publications

References 54 publications

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

The charge transfer feature and high photocatalytic activity of S-scheme TiO2/h-BN heterostructure from first-principles

Novel NiVFeO nanocrystals: Exploring physical properties and sustainable sunlight-driven photocatalytic degradation efficiency of organic pollutants

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Sc/C codoping effect on the electronic and optical properties of the TiO2 (101) surface: a first-principles study

Abstract: The Sc/C-codoped TiO2 (101) surface with 5.56% impurity concentration exhibited optimal photocatalytic performance in the visible region, which may be helpful for designing the high-performance of photocatalysts by doping.

Cited by 6 publications

References 54 publications

Density Functional Theory Study of P-Doped Co3O4(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Density Functional Theory Study of P-Doped Co3O4(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

The charge transfer feature and high photocatalytic activity of S-scheme TiO2/h-BN heterostructure from first-principles

Novel NiVFeO nanocrystals: Exploring physical properties and sustainable sunlight-driven photocatalytic degradation efficiency of organic pollutants

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Product

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Sc/C codoping effect on the electronic and optical properties of the TiO₂ (101) surface: a first-principles study

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors