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.
|Number of pages||12|
|Journal||Philosophical Transactions of The Royal Society A-Mathematical Physical and Engineering Sciences|
|Early online date||11 Jan 2016|
|Publication status||Published - 28 Feb 2016|