TM4B180/− (TM = Hf, Ta, W, Re, Os): new structure construction with TM doped B wheel units

Wang, Zhen; Du, Qiuying; Park, Sung Jin

doi:10.1039/d1ra02525b

Cited by 2 publications

(1 citation statement)

References 55 publications

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“…Due to the electronegativity of boron atoms, the stability of the boron structure can be greatly improved by the introduction of electron donors, such as TMs. The diversity of both structures and properties of boron material was further enriched by metal doping [24,29,30]. According to the previous reports on TM-doped graphenes improving gas adsorption capacity [18][19][20], we wonder whether the TM borides also exhibit good gas adsorption.…”

Section: Introductionmentioning

confidence: 99%

First-principles explorations on 2D transition metal diborides featuring inverse sandwich structures and their gas sensing properties

Wang,

Shi,

et al. 2024

J. Phys. D: Appl. Phys.

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First-principles calculations were carried out to investigate the stability of two dimensional (2D) MB2 monolayers (TiB2-I, VB2-I, MnB2-I, TiB2-II, ScB2-II, NiB2-II) with an inverse sandwich configuration and their potential as efficient gas sensors to detect toxic gas molecules. We first identified five stable 2D MB2 configurations, based on stability evaluation covering thermodynamical, dynamical, and thermal aspects. To investigate the performance of these novel structures as gas sensors, the adsorption behavior of five toxic gas molecules (CO, NO, NO2, NH3, SO2) on MB2 has been explored, and the charge transfer and magnetic changes of these adsorption systems were analyzed. It is found that five gases are all chemisorbed on 2D MB2. Particularly, when CO is adsorbed on TiB2-II, the magnetism of the system undergoes a significant change from non-magnetism to antiferromagnetism, showing selectivity for CO. Furthermore, the current−voltage characteristics obtained from simulations confirm gas sensing performance. The TiB2-II is expected to be a candidate material for CO gas sensor with short recovery time (7.50 ×10−10 s). Our theoretical study provides new ideas for designing gas sensor nanomaterials with magnetism alteration as the indicator featuring easy measurement and fast response.

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Section: Introductionmentioning

confidence: 99%

First-principles explorations on 2D transition metal diborides featuring inverse sandwich structures and their gas sensing properties

Wang,

Shi,

et al. 2024

J. Phys. D: Appl. Phys.

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The transition metal doped B cluster (TM4B18) as catalysis for nitrogen fixation

Fang

Yang

Wang

2023

Molecular Catalysis

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TM₄B₁₈^0/− (TM = Hf, Ta, W, Re, Os): new structure construction with TM doped B wheel units

Abstract: The lowest energy structure of Ta4B18 shows a conflicting aromaticity and is assembled from four planar molecular Ta@B9 units.

Cited by 2 publications

References 55 publications

First-principles explorations on 2D transition metal diborides featuring inverse sandwich structures and their gas sensing properties

First-principles explorations on 2D transition metal diborides featuring inverse sandwich structures and their gas sensing properties

The transition metal doped B cluster (TM4B18) as catalysis for nitrogen fixation

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