Multiscale molecular thermodynamics of graphene-oxide liquid-phase exfoliation

Literature Information

Publication Date 2019-01-09
DOI 10.1039/C8CP07115B
Impact Factor 3.676
Authors

Amir A. Farajian, Reza Mortezaee, Tim H. Osborn, Olga V. Pupysheva, Michael Wang, Aruna Zhamu, Bor Z. Jang


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Abstract

Liquid-phase exfoliation is one of the most feasible methods for mass-production of two-dimensional (2D) nanomaterials such as graphene, graphene-oxide (GO), etc. Assessing requirements for successful exfoliation necessitates molecular-level thermodynamic analysis that can provide quantitative measures such as free energy changes. Here we explain this methodology and apply it to the production of GO that is used as a precursor for graphene synthesis and as an ultrathin substrate for many applications. Three different routes to GO exfoliation are studied, namely parallel and perpendicular to the GO surface as well as exfoliation via edge bending, using multi-scale combination of density functional, force field, and continuum approaches. Detailed analysis of free energy variations reveals relative feasibility of different exfoliation mechanisms and their dependence on system size and surface coverage. The methodology is general and can be applied to liquid-phase exfoliation of other 2D nanomaterials.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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