A density functional theory study on the conversion of polycyclic aromatic hydrocarbons in hydrogen plasma

Chen, Lu; Cheng, Dang-guo; Chen, Fengqiu; Zhan, Xiaoli

doi:10.1016/j.ijhydene.2019.10.208

Cited by 8 publications

(3 citation statements)

References 47 publications

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“…In this work, the Dmol 3 package , with the dual numerical plus polarization (DNP) basis set was used to perform all of the DFT calculations . To treat the electron change and correlation interactions, the Perdew–Burke–Ernzerhof (PBE) − form of the generalized gradient approximation (GGA) functional , was selected.…”

Section: Calculation Methods and Modelsmentioning

confidence: 99%

“…In this work, the Dmol 3 package 23 , 24 with the dual numerical plus polarization (DNP) basis set was used to perform all of the DFT calculations. 25 To treat the electron change and correlation interactions, 26 the Perdew–Burke–Ernzerhof (PBE) 27 − 30 form of the generalized gradient approximation (GGA) functional 31 , 32 was selected. Specifically, the Brillouin zone integrations were performed using a Monkhorst–Pack grid of 6 × 6 × 1 k points, and all calculations were nonspin polarized.…”

Section: Calculation Methods and Modelsmentioning

confidence: 99%

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Adsorption Behaviors of Chlorosilanes, HCl, and H₂ on the Si(100) Surface: A First-Principles Study

et al. 2022

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The hydrochlorination process is a necessary technological step for the production of polycrystalline silicon using the Siemens method. In this work, the adsorption behaviors of silicon tetrachloride (SiCl 4 ), silicon dichloride (SiCl 2 ), dichlorosilane (SiH 2 Cl 2 ), trichlorosilane (SiHCl 3 ), HCl, and H 2 on the Si(100) surface were investigated by first-principles calculations. The different adsorption sites and adsorption orientations were taken into account. The adsorption energy, charge transfer, and electronic properties of different adsorption systems were systematically analyzed. The results show that all of the molecules undergo dissociative chemisorption at appropriate adsorption sites, and SiHCl 3 has the largest adsorption strength. The analysis of charge transfer indicates that all of the adsorbed molecules behave as electron acceptors. Furthermore, strong interactions can be found between gas molecules and the Si(100) surface as proved by the analysis of electronic properties. In addition, SiCl 2 can be formed by the dissociation of SiCl 4 , SiH 2 Cl 2 , and SiHCl 3 . The transformation process from SiCl 4 to SiCl 2 is exothermic without any energy barrier. While SiH 2 Cl 2 and SiHCl 3 can be spontaneously dissociated into SiHCl 2 , SiHCl 2 should overcome about 110 kJ/mol energy barrier to form SiCl 2 . Our works can provide theoretical guidance for hydrochlorination of SiCl 4 in the experimental method.

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Section: Calculation Methods and Modelsmentioning

confidence: 99%

Section: Calculation Methods and Modelsmentioning

confidence: 99%

Adsorption Behaviors of Chlorosilanes, HCl, and H₂ on the Si(100) Surface: A First-Principles Study

et al. 2022

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“…This can effectively remove PAHs and improve the utilization rate of tar. 25 Several reports have shown that the tetrahydronaphthalene or decalin generated from naphthalene hydrogenation is easier to crack to produce light aromatics or open-chain alkanes. 26,27 Anthracene and phenanthrene can also be converted into light aromatic hydrocarbons or other small molecules through hydrocracking.…”

Section: Introductionmentioning

confidence: 99%

High-efficiency hydrocracking of phenanthrene into BTX aromatics over a Ni-modified lamellar-crystal HY zeolite

Fang

Xie

et al. 2022

Phys. Chem. Chem. Phys.

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A comprehensive review on advanced thermochemical processes for bio-hydrogen production via microwave and plasma technologies

Inayat

Tariq

Khan

et al. 2020

Biomass Conv. Bioref.

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A density functional theory study on the conversion of polycyclic aromatic hydrocarbons in hydrogen plasma

Cited by 8 publications

References 47 publications

Adsorption Behaviors of Chlorosilanes, HCl, and H₂ on the Si(100) Surface: A First-Principles Study

Adsorption Behaviors of Chlorosilanes, HCl, and H₂ on the Si(100) Surface: A First-Principles Study

High-efficiency hydrocracking of phenanthrene into BTX aromatics over a Ni-modified lamellar-crystal HY zeolite

A comprehensive review on advanced thermochemical processes for bio-hydrogen production via microwave and plasma technologies

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A density functional theory study on the conversion of polycyclic aromatic hydrocarbons in hydrogen plasma

Cited by 8 publications

References 47 publications

Adsorption Behaviors of Chlorosilanes, HCl, and H2 on the Si(100) Surface: A First-Principles Study

Adsorption Behaviors of Chlorosilanes, HCl, and H2 on the Si(100) Surface: A First-Principles Study

High-efficiency hydrocracking of phenanthrene into BTX aromatics over a Ni-modified lamellar-crystal HY zeolite

A comprehensive review on advanced thermochemical processes for bio-hydrogen production via microwave and plasma technologies

Contact Info

Product

Resources

About

Adsorption Behaviors of Chlorosilanes, HCl, and H₂ on the Si(100) Surface: A First-Principles Study

Adsorption Behaviors of Chlorosilanes, HCl, and H₂ on the Si(100) Surface: A First-Principles Study