A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption

Sha, Haoyan; Faller, Roland

doi:10.1039/c6cp02540d

Cited by 22 publications

(10 citation statements)

References 40 publications

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“…All theoretical calculations in this paper are based on the density functional theory (DFT) in Materials Studio (MS) [32,33]. The model construction, optimization and parameter calculation were completed by the DMol 3 module [34].…”

Section: Computational Detailsmentioning

confidence: 99%

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

Jiang

et al. 2021

J Mater Sci

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Detecting oil-dissolved gases in transformer is crucial for internal discharge fault diagnosis. Methane (CH 4 ), acetylene (C 2 H 2 ), ethylene (C 2 H 4 ), ethane (C 2 H 6 ) are some of the important fault characteristic gases in oil-immersed transformer discharge faults. The concentration and production rate can effectively reflect the insulation performance of oil-paper power transformer. In order to realize the effective detection of gases in the oil, the Au atom-doped MoS 2 (Au-MoS 2 ) monolayer was proposed. To study adsorption properties of different gases, the density functional theory (DFT) was used to study applicability of Au-MoS 2 two-dimensional (2D) nanomaterials for gas sensor. Meanwhile, the adsorption properties, sensitivity and electronic behavior were calculated. The results show that the doped systems have a better sensing performance for C 2 H 2 , C 2 H 4 and C 2 H 6 . And Au-MoS 2 monolayer has a unique response to C 2 H 2 with appropriate adsorption energy (-1.056 eV) and charge transfer (0.252 e), which are far more than CH 4 (-0.065 eV, 0.037 e). Based on the above data, Au-MoS 2 monolayer has selectivity for different oil-dissolved gases.

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Section: Computational Detailsmentioning

confidence: 99%

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

Jiang

et al. 2021

J Mater Sci

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“…14,15 The simple force field description of noble gases makes them suitable to test and verify adsorption theory and simulation models. 9,10,16 Previous studies focused on cryogenic temperatures where adsorption occurs most effectively. Due to the high cost of refrigeration and the practical relevance of in situ gas storage, it is important to understand noble gas adsorption and storage behavior at higher temperatures over a wide range of pressures.…”

Section: Introductionmentioning

confidence: 99%

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties

Zhang¹,

Pérez-Page²,

Guan³

et al. 2016

Langmuir

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Molecular dynamics (MD) and Monte Carlo (MC) simulations were applied together for the first time to reveal the porous structure transformation mechanisms of mesoporous silica MCM-41 subjected to temperatures up to 2885 K. Silica was experimentally characterized to inform the models and enable prediction of changes in gas adsorption/separation properties. MD simulations suggest that the pore closure process is activated by a collective diffusion of matrix atoms into the porous region, accompanied by bond reformation at the surface. Degradation is kinetically limited, such that complete pore closure is postponed at high heating rates. We experimentally observe decreased gas adsorption with increasing temperature in mesoporous silica heated at fixed rates, due to pore closure and structural degradation consistent with simulation predictions. Applying the Kissinger equation, we find a strong correlation between the simulated pore collapse temperatures and the experimental values which implies an activation energy of 416 ± 17 kJ/mol for pore closure. MC simulations give the adsorption and selectivity for thermally treated MCM-41, for N 2 , Ar, Kr, and Xe at room temperature within the 1−10 000 kPa pressure range. Relative to pristine MCM-41, we observe that increased surface roughness due to decreasing pore size amplifies the difference of the absolute adsorption amount differently for different adsorbate molecules. In particular, we find that adsorption of strongly interacting molecules can be enhanced in the low-pressure region while adsorption of weakly interacting molecules is inhibited. This then results in higher selectivity in binary mixture adsorption in mesoporous silica.

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“…The force field typically contains the partial charges, dispersion force parameters, and bond constants for stretching, angle bending, and dihedral motion. The partial charges and some bonded parameters are often parameterised from DFT methods, whereas the dispersion parameters are optimised from empirical data although DFT can also been used [60]. Care must be taken when parameterising partial charges from DFT, as long range electrostatic effects (not accounted for in DFT) have a strong effect on the electronic structure in highly ordered organic electronics [51].…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Modeling organic electronic materials: bridging length and time scales

Harrelson

Moulé

Faller

2017

Molecular Simulation

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Organic electronics is a popular and rapidly growing field of research. The optical, electrical and mechanical properties of organic molecules and materials can be tailored using increasingly well controlled synthetic methods. The challenge and fascination with this field of research is derived from the fact that not only the chemical identity, but also the spatial arrangement of the molecules critically affects the performance of the material. Thus synthetic, fabrication, characterisation and computational scientists need to work closely to relate a materials performance in a device to the molecular details that cause and optimise that performance. For computational scientists in particular, the need to relate macroscopic device performance to details of molecular electronic structure brings challenges in methodology due to the need to bridge many orders of time and length scales. This article provides a survey of computational methods applied to multiple-length and time scale problems in organic electronic materials. Here we seek to highlight a few particular approaches that expand the simulation toolbox. ARTICLE HISTORY

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A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption

Cited by 22 publications

References 40 publications

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties

Modeling organic electronic materials: bridging length and time scales

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