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Wang Z, Hu P. Towards rational catalyst design: a general optimization framework. Philos Trans A Math Phys Eng Sci. 2016;374(2061)doi: 10.1098/rsta.2015.0078.
Wang, Z., & Hu, P. (2016). Towards rational catalyst design: a general optimization framework. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 374(2061), . https://doi.org/10.1098/rsta.2015.0078
Wang, Ziyun, and Hu, P. "Towards rational catalyst design: a general optimization framework." Philosophical transactions. Series A, Mathematical, physical, and engineering sciences vol. 374,2061 (2016). doi: https://doi.org/10.1098/rsta.2015.0078
Wang Z, Hu P. Towards rational catalyst design: a general optimization framework. Philos Trans A Math Phys Eng Sci. 2016 Feb 28;374(2061). doi: 10.1098/rsta.2015.0078. PMID: 26755754.
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Philos Trans A Math Phys Eng Sci. 2016 Feb 28;374(2061). doi: 10.1098/rsta.2015.0078.

Towards rational catalyst design: a general optimization framework.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

Ziyun Wang, P Hu

Affiliations

  1. 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.
  2. 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 [email protected].

PMID: 26755754 DOI: 10.1098/rsta.2015.0078

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.

© 2016 The Author(s).

Keywords: catalyst design; density functional theory; heterogeneous catalysis; optimization; rational design

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