Towards rational catalyst design: a general optimization framework

Ziyun Wang, P Hu

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


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.

Original languageEnglish
Number of pages12
JournalPhilosophical Transactions of The Royal Society A-Mathematical Physical and Engineering Sciences
Issue number2061
Early online date11 Jan 2016
Publication statusPublished - 28 Feb 2016

Bibliographical note

© 2016 The Author(s).


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