Comparative study of halogen-doped (X Cl, Br, I) hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization

Li, Hongping; Ran, Hongshun; Li, Yujun; Lv, Naixia; Yin, Jie; Zhang, Jinrui; Wang, Chao; Jiang, Wei; Zhu, Wenshuai; Li, Huaming; Ji, Hongbing

doi:10.1016/j.jece.2021.105886

Cited by 11 publications

(12 citation statements)

References 36 publications

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“…To simulate the real BNNSs, a hydrogensaturated cluster composed of 72 atoms distributed on 19 sixmembered rings of h-BN was constructed (B 27 N 27 H 18 ), as shown in Figure S1, which has been proven to be large enough to investigate the adsorption process of DBT on adsorbents. 57 The average B−N bond length is 1.446 Å for the current model, which agrees well with the experimental values (1.44 Å) and confirms the validity of the current model. 61 As shown in Figure 1, seven possible M-BN-SAAs species for each metal were constructed and optimized.…”

Section: Computational Detailssupporting

confidence: 88%

Group IIIA Single-Metal Atoms Anchored on Hexagonal Boron Nitride for Selective Adsorption Desulfurization via S–M Bonds

et al. 2023

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Single-atom adsorbents (SAAs) featuring maximized atom utilization and uniform isolated adsorption sites have aroused extensive research interest in recent years as a novel class of adsorption materials research. Nevertheless, it is still challenging to gain a fundamental understanding of the complicated behaviors of SAAs for adsorbing thiophenic compounds (THs). Herein, this work systematically investigated the mechanisms of adsorption desulfurization (ADS) over a single group IIIA metal atom (Ga, In, and Tl) anchored on hexagonal boron nitride nanosheets (BNNSs) via density functional theory (DFT) calculations. First, all the possible doping sites have been considered and their stabilities have been evaluated by the doped energy. DFT calculations reveal that metal atoms prefer to substitute B atoms on BNNSs rather than N atoms. Additionally, SAAs all exhibit considerably enhanced adsorption capacity for THs primarily by the sulfur-metal (S–M) bond with π–π interactions maintained. Among them, In-atom-based SAAs would be adequate to provide the highest adsorption energy (In_cen_B, −40.1 kcal mol–1). Furthermore, from the perspective of adsorption energy, the SAAs show superior selectivity to THs than aromatic compounds due to the newly formed S–M bond. We hope that our work will manifest the design and application of SAAs in the field of ADS and shed light on a new strategy for fabricating SAAs based on BNNSs.

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Section: Computational Detailssupporting

confidence: 88%

Group IIIA Single-Metal Atoms Anchored on Hexagonal Boron Nitride for Selective Adsorption Desulfurization via S–M Bonds

et al. 2023

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“…The FTIR spectrum of Cu(x)-BN is shown in Figure 1 a. Two peaks, at 800 and 1380 cm −1 , were ascribed to the B–N bending vibrations and B–N stretching vibrations, respectively [ 32 , 33 ]. The FTIR spectrum of Cu(x)-BN was very similar to that of BN.…”

Section: Resultsmentioning

confidence: 99%

Cu-Doped Boron Nitride Nanosheets for Solid-Phase Extraction and Determination of Rhodamine B in Foods Matrix

Liu¹,

Zhou

et al. 2022

Nanomaterials

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Cu-doped boron nitride nanosheets (Cu-BNNS) were first reported as promising adsorbents for the solid-phase extraction and determination of rhodamine B (RhB) dye in a food matrix. Different characterizations, including XRD, FTIR, XPS, SEM, and TEM, were performed to confirm the formation of the adsorbent. Then, the adsorption performance of Cu-BNNS was investigated by adsorption kinetics, isotherms, and thermodynamics. Multiple extraction parameters were optimized by single-factor experiments. Under optimized conditions, the recoveries in the food matrix were in the range of 89.8–95.4%, with the spiked levels of 100 ng/mL and 500 ng/mL, respectively. This novel system was expected to have great potential to detect RhB in a wide variety of real samples.

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“…The doping stability of the nitrogen element was defined by the concept of doping energy ( E d ), which was calculated using the following equation where E GrNn corresponds to the energy of nitrogen-doped graphene (GrNn), E C_atom is the energy of the carbon atom replaced by nitrogen atom, E Gr corresponds to the energy of the original Gr cluster, and E N_atom is the energy of the nitrogen atom.…”

Section: Computational Methodologymentioning

confidence: 99%

“…The doping stability of the nitrogen element was defined by the concept of doping energy (E d ), 62 which was calculated using the following equation…”

Section: ■ Computational Methodologymentioning

confidence: 99%

Activation of Nitrogen-Doped Carbon Materials on the C–N Bond and C–O Bond: Modeling Study Toward Enhanced Pyrolysis Products

Jiang

Cheng

et al. 2022

ACS Sustainable Chem. Eng.

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The present study investigated the effects of doped nitrogen atoms in carbon materials on the hydrodeoxygenation (HDO) and hydrodenitrogenation (HDN) processes. Density functional theory was used to evaluate the structural stability and catalytic activity of different nitrogen-doped carbon cluster models for HDO and HDN reactions. The results showed that the carbon atom near the nitrogen in graphite is the active center of nitrogendoped carbon catalytic activation of hydrogen. In the H 2 -rich system, N@C catalysts can not only activate hydrogen molecules but also directly break the C−O/C−N bond. Results confirmed that the nitrogen assembly structure can affect the performance of C−O/C−N bond activation, and meta-doping nitrogen sites have the highest catalytic activity. This study provides theoretical guidance and views for the development of high-performance carbon catalysts that can replace conventional metal catalysts.

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Comparative study of halogen-doped (X Cl, Br, I) hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization

Cited by 11 publications

References 36 publications

Group IIIA Single-Metal Atoms Anchored on Hexagonal Boron Nitride for Selective Adsorption Desulfurization via S–M Bonds

Group IIIA Single-Metal Atoms Anchored on Hexagonal Boron Nitride for Selective Adsorption Desulfurization via S–M Bonds

Cu-Doped Boron Nitride Nanosheets for Solid-Phase Extraction and Determination of Rhodamine B in Foods Matrix

Activation of Nitrogen-Doped Carbon Materials on the C–N Bond and C–O Bond: Modeling Study Toward Enhanced Pyrolysis Products

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