Graphene-based nanomaterials for CO2 capture and conversion

Chin, Bridgid Lai Fui; Loy, Adrian Chun Minh; Cheah, Kin Wai; Chan, Yi Herng; Lock, Serene Sow Mun; Yiin, Chung Loong

doi:10.1016/b978-0-323-89851-5.00011-1

Cited by 6 publications

(1 citation statement)

References 140 publications

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“…Haldar et al 17 In this study, we aim to establish the most balanced approach to simulating the adsorption of CO 2 on graphene, pertinent to the development of efficient technologies for carbon dioxide capture and conversion. 19 To address this question, we assessed the performance of diverse electronic structure theory methods across the surface model sizes for the adsorption geometries and energies of CO 2 on graphene. In silico findings were corroborated via comparison with the results from two recent experimental studies.…”

Section: ■ Introductionmentioning

confidence: 99%

CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

Ehlert,

Piras,

Gryn’ova

2023

ACS Omega

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Designing and optimizing graphene-based gas sensors in silico entail constructing appropriate atomistic representations for the physisorption complex of an analyte on an infinite graphene sheet, then selecting accurate yet affordable methods for geometry optimizations and energy computations. In this work, diverse density functionals (DFs), coupled cluster theory, and symmetry-adapted perturbation theory (SAPT) in conjunction with a range of finite and periodic surface models of bare and supported graphene were tested for their ability to reproduce the experimental adsorption energies of CO 2 on graphene in a low-coverage regime. Periodic results are accurately reproduced by the interaction energies extrapolated from finite clusters to infinity. This simple yet powerful scheme effectively removes size dependence from the data obtained using finite models, and the latter can be treated at more sophisticated levels of theory relative to periodic systems. While for small models inexpensive DFs such as PBE-D3 afford surprisingly good agreement with the gold standard of quantum chemistry, CCSD(T), interaction energies closest to experiment are obtained by extrapolating the SAPT results and with nonlocal van der Waals functionals in the periodic setting. Finally, none of the methods and models reproduce the experimentally observed CO 2 tilted adsorption geometry on the Pt(111) support, calling for either even more elaborate theoretical approaches or a revision of the experiment.

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Section: ■ Introductionmentioning

confidence: 99%

CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

Ehlert,

Piras,

Gryn’ova

2023

ACS Omega

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Cellulose, graphene and graphene-cellulose composite aerogels and their application in water treatment: a review

Sekwele,

Tichapondwa,

Mhike

2024

Discov Mater

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Due to their unique properties such as outstanding specific surface areas, aerogels can potentially offer a cost-effective and efficient water and wastewater treatment solution thereby solving the worldwide ever-growing water pollution conundrum. This review explores the developments and progress in the application of cellulose, graphene, and cellulose-graphene composite aerogels in addressing water treatment challenges. The objective of this study was to critically review the state-of-the-art with respect to synthesis methods and properties of cellulose, graphene, and cellulose-graphene composite aerogels and their application, effectiveness and performance in water and wastewater treatment. It is evident from the review that cost-effective aerogel production methods that can be scaled up easily still need to be developed to enable commercial viability of aerogels in water treatment. Furthermore, the mechanical properties of aerogels, particularly stiffness and strength, are a hinderance to expanding their utility. The potential for functionalization of the aerogels through fabrication of aerogel nanocomposites or incorporation of functional groups was recognized as a viable method to enhance their properties and effectiveness in water treatment and other advanced industrial-scale applications. Graphene-cellulose composite aerogels have enhanced properties, removal capacities and efficiencies for pollutants from water compared to aerogels prepared from the individual materials. The regeneration ability and reusability of the composite aerogels make them an attractive option for practical applications. Although the potential of cellulose, graphene, and cellulose-graphene composite aerogels in water treatment applications is apparent, the impact of their production, utilization and subsequent disposal on sustainability and the environmental is yet to be fully studied.

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Carbon Capture by Carbonaceous Materials and Nanomaterials

Alrbaihat

2024

Encyclopedia of Renewable Energy, Sustainability and the Environment

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Graphene-based nanomaterials for CO2 capture and conversion

Cited by 6 publications

References 140 publications

CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

Cellulose, graphene and graphene-cellulose composite aerogels and their application in water treatment: a review

Carbon Capture by Carbonaceous Materials and Nanomaterials

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Graphene-based nanomaterials for CO2 capture and conversion

Cited by 6 publications

References 140 publications

CO2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

CO2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

Cellulose, graphene and graphene-cellulose composite aerogels and their application in water treatment: a review

Carbon Capture by Carbonaceous Materials and Nanomaterials

Contact Info

Product

Resources

About

CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions