Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

doi:10.1007/s11705-020-1959-0

Front. Chem. Sci. Eng.

2021, Vol. 15

Issue (1) : 49-59 https://doi.org/10.1007/s11705-020-1959-0

REVIEW ARTICLE

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi¹, Teng Zhou(

)

¹. Process Systems Engineering, Otto-von-Guericke University Magdeburg, D-39106 Magdeburg, Germany
². 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.

Keywords heterogeneous catalyst gas separation solvent porous adsorbent material screening and design

Corresponding Author(s): Teng Zhou

Just Accepted Date: 24 July 2020 Online First Date: 10 October 2020 Issue Date: 12 January 2021

Cite this article:

Huaiwei Shi,Teng Zhou. Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing[J]. Front. Chem. Sci. Eng., 2021, 15(1): 49-59.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-020-1959-0
https://academic.hep.com.cn/fcse/EN/Y2021/V15/I1/49

Fig.1 Multiscale vision of a chemical process.

Fig.2 Catalyst design framework modified and updated from [²].

Fig.3 Two-dimensional volcano contour for the production of methane from syngas, taken from [¹³]. Reaction conditions are 573 K, 40 bar H₂, and 40 bar CO.

Fig.4 Machine-learned interatomic potentials for catalyst structure searches [²¹].

Fig.5 Schematic diagram for solvent and process design using the CAMD methodology.

Fig.6 Hierarchical computational approach for zeolite adsorbent screening, adapted from [⁴⁵].

Fig.7 Method for computational MOF screening, adapted from [⁴⁹].

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