Effect of axial molecules and linker length on CO<sub>2</sub> adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

Dang, Diem Thi-Xuan; Hoang, Hieu T.; Đoàn, Tân Lê Hoàng; Thoai, Nam; Kawazoe, Yoshiyuki; Nguyen-Manh, D.

doi:10.1039/d0ra10121d

RSC Adv.

2021

DOI: 10.1039/d0ra10121d

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Effect of axial molecules and linker length on CO₂ adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

Diem Thi-Xuan Dang

Hieu T. Hoang

Tân Lê Hoàng Đoàn

et al.

Abstract: Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO2 adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

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Effect of axial molecules and linker length on CO₂ adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

Abstract: Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO2 adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

Cited by 0 publications

References 66 publications

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Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

Abstract: Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO2 adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

Cited by 0 publications

References 66 publications

No citations

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Product

Resources

About

Effect of axial molecules and linker length on CO₂ adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study