| Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing |
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| 作者姓名： | Huaiwei Shi Teng Zhou |
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| 作者单位： | Process Systems Engineering;Process Systems Engineering |
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| 基金项目： | Open access funding provided by Projekt DEAL. |
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| 摘 要： | Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality.Considering their significant effects,systematic methods for the optimal selection and design of materials are essential.The conventional synthesis-and-test method for materials development is inefficient and costly.Additionally,the performance of the resulting materials is usually limited by the designer’s expertise.During the past few decades,computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes.This article selectively focuses on two important process functional materials,namely heterogeneous catalyst and gas separation agent.Theoretical methods and representative works for computational screening and design of these materials are reviewed.
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| 关 键 词： | heterogeneous catalyst gas separation SOLVENT porous adsorbent material screening and design |
Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing |
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| Huaiwei Shi,Teng Zhou.Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing[J].Frontiers of Chemical Science and Engineering,2021,15(1):49-59. |
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| Authors: | Huaiwei Shi Teng Zhou |
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| Affiliation: | 1. Process Systems Engineering, Otto-von-Guericke University Magdeburg, D-39106 Magdeburg, Germany2. Process Systems Engineering, Max Planck Institute for Dynamics of Complex Technical Systems, D-39106 Magdeburg, Germany |
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| Abstract: | Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality. Considering their significant effects, systematic methods for the optimal selection and design of materials are essential. The conventional synthesis-and-test method for materials development is inefficient and costly. Additionally, the performance of the resulting materials is usually limited by the designer’s expertise. During the past few decades, computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes. This article selectively focuses on two important process functional materials, namely heterogeneous catalyst and gas separation agent. Theoretical methods and representative works for computational screening and design of these materials are reviewed. |
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| Keywords: | heterogeneous catalyst gas separation solvent porous adsorbent material screening and design |
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