DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene

Li, Yuan; Li, Kai; Sun, Xin; Song, Xin; Sun, Huaying; Ning, Ping

doi:10.1007/s00894-019-4227-9

Cited by 8 publications

(6 citation statements)

References 41 publications

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“…44 The bond length of As–H does not change significantly compared to the isolated AsH 3 (1.52 Å). 45 Given the change of the bond length, it can be speculated that As 2 , As 4 and AsO are activated by Fe SA @V x -N y .…”

Section: Resultsmentioning

confidence: 99%

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Zheng

Yang

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Zheng

Yang

et al. 2022

Phys. Chem. Chem. Phys.

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“…More energy is required to dissociate the remaining As−H bonds once the first H atom is removed during the catalytic decomposition of AsH 3 . 15 This additional energy may indirectly facilitate the dissociation of oxygen, especially lattice oxygen. Subsequently, dehydrogenated arsenic is strongly attracted to dissociated lattice oxygen atoms due to its enhanced electronegativity, thereby fostering excessive oxidation when a large amount of lattice oxygen dissociates.…”

Section: Introductionmentioning

confidence: 99%

“…The catalytic decomposition of AsH 3 relies on activating the As–H bond and inhibiting excessive oxidation, but there is often a trade-off between the activation of AsH 3 and the selectivity toward As 0 . More energy is required to dissociate the remaining As–H bonds once the first H atom is removed during the catalytic decomposition of AsH 3 . This additional energy may indirectly facilitate the dissociation of oxygen, especially lattice oxygen.…”

Section: Introductionmentioning

confidence: 99%

Enhancing AsH₃ Detoxification via Electron-Deficient [Ni^III–OH (μ-O)] in a Nickel-Modified NaY Zeolite: A Pathway toward As⁰ Products

Xie,

Wang,

et al. 2024

Environ. Sci. Technol.

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The transformation of toxic arsine (AsH 3 ) gas into valuable elemental arsenic (As 0 ) from industrial exhaust gases is important for achieving sustainable development goals. Although advanced arsenic removal catalysts can improve the removal efficiency of AsH 3 , toxic arsenic oxides generated during this process have not received adequate attention. In light of this, a novel approach for obtaining stable As 0 products was proposed by performing controlled moderate oxidation. We designed a tailored Ni-based catalyst through an acid etching approach to alter interactions between Ni and NaY. As a result, the 1Ni/NaY-H catalyst yielded an unprecedented proportion of As 0 as the major product (65%), which is superior to those of other reported catalysts that only produced arsenic oxides. Density functional theory calculations clarified that Ni species changed the electronic structure of oxygen atoms, and the formed [Ni III − OH (μ-O)] active centers facilitated the adsorption of AsH 2 *, AsH*, and As* reaction intermediates for As−H bond cleavage, thereby decreasing the direct reactivity of oxygen with the arsenic intermediates. This work presents pioneering insights into inhibiting excessive oxidation during AsH 3 removal, demonstrating potential environmental applications for recovery of As 0 from toxic AsH 3 .

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“…(11) However, many studies have shown that intrinsic graphene is almost insensitive to most gas molecules owing to its weak interaction with them. To overcome this shortcoming, graphene has been modified by doping with other atoms (12)(13)(14)(15) to improve its gas sensing properties for specific molecules. Girit et al embedded transition metal atoms into a graphene substrate (TM/GN), which improved the active range of the graphene adsorption reaction.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Properties of Pt/N-doped Graphene for SF6 Decomposition Species

Wu¹,

Zhou²,

Chen³

et al. 2023

Sensors and Materials

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In this paper, using density functional theory, we studied the adsorption properties of four different structures of Pt-and N-doped graphene (Pt/xN-GN, x = 0,1,2,3) for SO 2 , the main decomposition product of SF 6 . In the Pt/xN-GN structure, with increasing N atom content, the adsorption distance of SO 2 decreases and the adsorption energy increases. The total density of states and the partial density of states of the system before and after gas adsorption were compared and analyzed to explore the mechanism of the interaction between SO 2 and the Pt/xNdoped graphene structure. Pt/3N-GN adsorbs SO 2 gas molecules, and orbital hybridization occurs, which is chemical adsorption. Pt/3N-GN has good adsorption performance for SO 2 gas molecules, and the adsorption energy is −2.548 eV. The gas sensor based on Pt/xN-doped graphene studied in this paper has good application prospects in the field of gas-insulated switchgear discharge decomposition component detection and fault diagnosis.

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DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene

Cited by 8 publications

References 41 publications

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Enhancing AsH₃ Detoxification via Electron-Deficient [Ni^III–OH (μ-O)] in a Nickel-Modified NaY Zeolite: A Pathway toward As⁰ Products

Adsorption Properties of Pt/N-doped Graphene for SF6 Decomposition Species

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DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene

Cited by 8 publications

References 41 publications

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents

Enhancing AsH3 Detoxification via Electron-Deficient [NiIII–OH (μ-O)] in a Nickel-Modified NaY Zeolite: A Pathway toward As0 Products

Adsorption Properties of Pt/N-doped Graphene for SF6 Decomposition Species

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Enhancing AsH₃ Detoxification via Electron-Deficient [Ni^III–OH (μ-O)] in a Nickel-Modified NaY Zeolite: A Pathway toward As⁰ Products