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.

功能材料广泛用于化学工业中，以降低工艺成本，同时提高产品质量。考虑到它们的显着影响，优化材料选择和设计的系统方法至关重要。用于材料开发的常规合成和测试方法效率低下且成本高。另外，所得材料的性能通常受设计师的专业知识的限制。在过去的几十年中，计算方法得到了长足的发展，现在它们已成为针对各种化学过程优化功能材料设计的非常重要的工具。本文选择性地关注两种重要的工艺功能材料，即非均相催化剂和气体分离剂。