First principles investigations of structural and electronic properties of Ga-doped ZnZrO  solid solutions for catalytic reduction of CO2

Hussain, Sajjad; Liu, Taifeng; Hou, Lili; Yang, Jianjun; Li, Qiuye

doi:10.1016/j.mcat.2023.112941

Cited by 3 publications

(1 citation statement)

References 38 publications

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“…[ 31 ] For the band structure calculations PBE and Heyd–Scuseria–Ernzerhof range‐separated hybrid functional (HSE06) have been used. [ 32,33 ] The obtained bandgap for pristine 6H‐SiC via PBE is 1.77 and 2.98 eV for HSE06 which is close to the experimental value of 3.02 eV. [ 11,34 ] The previously reported theoretical bandgap value for pristine 6H‐SiC is closely matched in this work which shows that the studied methods of PBE and HSE06 give a reliable estimation of electronic structure.…”

Section: Methodssupporting

confidence: 83%

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Sharif,

Yang,

Zhang

et al. 2024

Advcd Theory and Sims

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Silicon carbide (SiC) is used in a variety of applications including photovoltaic due to its high stability. The wide bandgap of SiC limits these applications and necessitates bandgap tuning toward lower energy for efficient solar absorption. In this regard, the electronic properties of highly stable SiC polytype 6H‐SiC are studied by first‐principles calculations. By varying the Si composition of 6H‐SiC the electronic properties are tailored. The calculated results show that increasing the Si composition of 6H‐SiC from 50% to 66.66% reduces the bandgap from 2.98 to 1.54 eV. It is observed that this reduction in bandgap occurs due to the addition of extra Si s/p orbitals which close the conduction band and valance band. From the electronic conductivity calculations, it is found that with increasing Si composition of 6H‐SiC the conductivity is improved due to higher hole density which can be verified by the spectrum peaks shifted toward near‐infrared and visible region.

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Section: Methodssupporting

confidence: 83%

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Sharif,

Yang,

Zhang

et al. 2024

Advcd Theory and Sims

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Effects of surface oxygen vacancy on CO₂ adsorption and its activation towards C₂H₄ using metal (Cu, Pd, CuPd) cluster-loaded TiO₂ catalysts: a first principles study

Hussain,

Zhang,

Xie

et al. 2024

Phys. Chem. Chem. Phys.

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First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2

Zeng,

Yu,

et al. 2023

The Journal of Chemical Physics

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Cd-doped ZrO2 catalyst has been found to have high selectivity and activity for CO2 hydrogenation to methanol. In this work, density functional theory calculations were carried out to investigate the microscopic mechanism of the reaction. The results show that Cd doping effectively promotes the generation of oxygen vacancies, which significantly activate the CO2 with stable adsorption configurations. Compared with CO2, gaseous H2 adsorption is more difficult, and it is mainly dissociated and adsorbed on the surface as [HCd–HO]* or [HZr–HO]* compact ion pairs, with [HCd–HO]* having the lower energy barrier. The reaction pathways of CO2 to methanol has been investigated, revealing the formate path as the dominated pathway via HCOO* to H2COO* and to H3CO*. The hydrogen anions, HCd* and HZr*, significantly reduce the energy barriers of the reaction.

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First principles investigations of structural and electronic properties of Ga-doped ZnZrO solid solutions for catalytic reduction of CO2

Cited by 3 publications

References 38 publications

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Effects of surface oxygen vacancy on CO₂ adsorption and its activation towards C₂H₄ using metal (Cu, Pd, CuPd) cluster-loaded TiO₂ catalysts: a first principles study

First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2

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First principles investigations of structural and electronic properties of Ga-doped ZnZrO solid solutions for catalytic reduction of CO2

Cited by 3 publications

References 38 publications

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations

Effects of surface oxygen vacancy on CO2 adsorption and its activation towards C2H4 using metal (Cu, Pd, CuPd) cluster-loaded TiO2 catalysts: a first principles study

First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2

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Effects of surface oxygen vacancy on CO₂ adsorption and its activation towards C₂H₄ using metal (Cu, Pd, CuPd) cluster-loaded TiO₂ catalysts: a first principles study