On the importance of non-covalent interactions for porous membranes: unraveling the role of pore size

文献情報

出版日 2018-07-12

DOI 10.1039/C8CP03286F

インパクトファクター 3.676

著者

Leonardo A. Cunha, Luiz F. A. Ferrão, Francisco B. C. Machado, Max Pinheiro, Jr

原文を見る

要旨

Membrane-based gas separation technology is of crucial importance in the current economy and nanoporous graphene, given its single-atomic layer, is an essential building-block material to achieve efficiency towards permeability and selectivity for such processes. Classically, pore size is the main feature that governs the diffusion energy barrier. Its nature, nevertheless, is also affected by other non-negligible physical mechanisms not yet discussed. Here we propose a theoretical study on the role of non-covalent interactions towards H2 diffusion through two graphene-based membranes. Symmetry-Adapted Perturbation Theory (SAPT) was used to investigate the total interaction energy and its physically meaningful components (electrostatics, exchange, induction and dispersion). The study reveals the importance of quantum effects such as polarization and electron delocalization in order to counterbalance the abiding idea of pore size being the dominant factor accounting for the energy barrier. These results have important implications for the rational design of efficient nanoporous devices for separation applications.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.