Cu-Si bond and Cl defect synergistical catalysis for SiCl4 dissociation on CuCl2(1 0 0): A DFT study

Mao, Peng; Wang, Yunhao; Han, You; Ye, Chenliang; Zou, Ji‐Jun; Li, Wei; Zhang, Jinli

doi:10.1016/j.apsusc.2020.148777

Cited by 2 publications

(1 citation statement)

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“…The transition state of the dissociation process of H 2 S/HS and the H diffusion process is probed by a climbing image nudged elastic band (CI-NEB) method, and the frequency of the transition state is checked to make sure there is only one virtual frequency. The formulas for adsorption/dissolution energy ( E ads/dis ), ZPE correction, differential charge density (DCD), activation energy barrier ( E a ), reaction heat (Δ E ), and energy barrier splitting are all described in our published papers …”

Section: Methodsmentioning

confidence: 99%

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H₂S and the FeS(001) Surface

et al. 2021

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Vacancy defects are inherent point defects in materials. In this study, we investigate the role of Fe vacancy (VFe) and S vacancy (VS) in the interaction (adsorption, dissociation, and diffusion) between H2S and the FeS(001) surface using the dispersion-corrected density functional theory (DFT-D2) method. VFe promotes the dissociation of H2S but slightly hinders the dissociation of HS. Compared with the perfect surface (2.08 and 1.15 eV), the dissociation energy barrier of H2S is reduced to 1.56 eV, and HS is increased to 1.25 eV. Meanwhile, S vacancy (VS) significantly facilitates the adsorption and dissociation of H2S, which not only reduces the dissociation energy barriers of H2S and HS to 0.07 and 0.11 eV, respectively, but also changes the dissociation process of H2S from an endothermic process to a spontaneous exothermic one. Furthermore, VFe can promote the hydrogen (H) diffusion process from the surface into the matrix and reduce the energy barrier of the rate-limiting step from 1.12 to 0.26 eV. But it is very hard for H atoms gathered around VS to diffuse into the matrix, especially the energy barrier of the rate-limiting step increases to 1.89 eV. Finally, we propose that VS on the FeS(001) surface is intensely difficult to form and exist in the actual environment through the calculation results.

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Section: Methodsmentioning

confidence: 99%

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H₂S and the FeS(001) Surface

et al. 2021

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Crystal facet dependence of SiHCl3 reduction to Si mechanism on silicon rod

Mao

Shi

Han

et al. 2022

Applied Surface Science

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Cu-Si bond and Cl defect synergistical catalysis for SiCl4 dissociation on CuCl2(1 0 0): A DFT study

Cited by 2 publications

References 34 publications

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H₂S and the FeS(001) Surface

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H₂S and the FeS(001) Surface

Crystal facet dependence of SiHCl3 reduction to Si mechanism on silicon rod

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Cu-Si bond and Cl defect synergistical catalysis for SiCl4 dissociation on CuCl2(1 0 0): A DFT study

Cited by 2 publications

References 34 publications

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H2S and the FeS(001) Surface

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H2S and the FeS(001) Surface

Crystal facet dependence of SiHCl3 reduction to Si mechanism on silicon rod

Contact Info

Product

Resources

About

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H₂S and the FeS(001) Surface

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H₂S and the FeS(001) Surface