title: Towards rational catalyst design: a general optimization framework.
abstract: Rational catalyst design is one of the most fundamental goals in heterogeneous catalysis. Herein, we briefly review our previous design work, and then introduce a general optimization framework, which converts catalyst design into an optimization problem. Furthermore, an example is given using the gradient ascent method to show how this framework can be used for rational catalyst design. This framework may be applied to other design schemes.
authors.affiliation: School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, UK Key Laboratory for Advanced Materials, Center for Computational Chemistry, and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, People's Republic of China.
authors.forename: Ziyun
authors.initials: Z
authors.lastname: Wang
authors.affiliation: School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, UK Key Laboratory for Advanced Materials, Center for Computational Chemistry, and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, People's Republic of China p.hu@qub.ac.uk.
authors.forename: P
authors.initials: P
authors.lastname: Hu
keywords: catalyst design; density functional theory; heterogeneous catalysis; optimization; rational design