Selective adsorption desulfurization by single Al atom anchoring on the surface of hexagonal boron nitride through S Al coordination

Li, Hongping; Ran, Hongshun; Lv, Naixia; Yin, Jie; Zhang, Jinrui; Zhang, Yuan; Zhang, Ming; Jiang, Wei; Zhu, Wenshuai; Li, Huaming

doi:10.1016/j.apsusc.2022.154638

Cited by 11 publications

(19 citation statements)

References 64 publications

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“…Compared with other metal doping, Al doping seems easier to occur because the E d value is only 37.6 kcal mol −1 , which agrees well with the above order. 53 It was found that the E d values of Cu and Zn doping are 84.9 and 108.8 kcal mol −1 , respectively, which further shows that most metal doping reactions may be endothermic. 69 In summary, Ga-BN-SAAs are considered the easiest to synthesize experimentally in terms of the E d values.…”

Section: Energeticsmentioning

confidence: 92%

“…Given that M_cen_four is quite different, a corrected E d was proposed in the previous work. 53 The bond energy of the B−N bond should be added in eq 1. Therefore, the E d of M_cen_four is defined in eq 2 as follows:…”

Section: Computational Detailsmentioning

confidence: 99%

“…These findings are in agreement with the previous work concerning Al-BN-SAAs. 53 Briefly, the atomic radius of metals and the M−B/N bonds length may be the key factor leading to the conformational deformation of M-BN-SAAs.…”

Section: Computational Detailsmentioning

confidence: 99%

“…As reported, the lone-pair electrons of S atoms in THs tend to interact with s orbitals in metals, whereas the aromatic compounds cannot form such special interactions. 49,52,53 Therefore, adsorbents making use of the S−M coordination bonds could selectively remove THs from diesel fuel. Recently, Al-doped BNNSs have attracted a great deal of attention due to their potential applications in the field of sensors and adsorbent materials.…”

Section: Introductionmentioning

confidence: 99%

“…53 SAAs are a novel category of adsorbents with isolated single-atom centers dispersed on support materials. 52,53 As one of the group IIIA elements, Al atoms possess similar valence electrons to B atoms. It is predicted that other group IIIA elements like Ga, In, and Tl may have the same tendency.…”

Section: Introductionmentioning

confidence: 99%

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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: Energeticsmentioning

confidence: 92%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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Structural Design of Single‐Atom Catalysts for Enhancing Petrochemical Catalytic Reaction Process

Li,

Sun,

Wang

et al. 2024

Advanced Materials

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Petroleum, as the “lifeblood” of industrial development, is the important energy source and raw material. The selective transformation of petroleum into high‐end chemicals is of great significance, but still exists enormous challenges. Single‐atom catalysts (SACs) with 100% atom utilization and homogeneous active sites, promise a broad application in petrochemical processes. Herein, the research systematically summarizes the recent research progress of SACs in petrochemical catalytic reaction, proposes the role of structural design of SACs in enhancing catalytic performance, elucidates the catalytic reaction mechanisms of SACs in the conversion of petrochemical processes, and reveals the high activity origins of SACs at the atomic scale. Finally, the key challenges are summarized and an outlook on the design, identification of active sites, and the appropriate application of artificial intelligence technology is provided for achieving scale‐up application of SACs in petrochemical process.

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Development of modified zeolite for adsorption of mixed sulfur compounds in natural gas by combination of ion exchange and impregnation

Hoon

Mun

Lee

2023

Applied Surface Science

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Selective adsorption desulfurization by single Al atom anchoring on the surface of hexagonal boron nitride through S Al coordination

Cited by 11 publications

References 64 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

Structural Design of Single‐Atom Catalysts for Enhancing Petrochemical Catalytic Reaction Process

Development of modified zeolite for adsorption of mixed sulfur compounds in natural gas by combination of ion exchange and impregnation

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