Towards rational catalyst design: a general optimization framework

Wang, Ziyun; Hu, Peipei

doi:10.1098/rsta.2015.0078

Cited by 24 publications

(25 citation statements)

References 45 publications

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“…For oxygen‐reduction reaction on Pt(111), they found that sites with same number of first‐nearest neighbors but with increased number of second‐nearest neighbors are more active and subsequently prepared highly active Pt(111) active sites without alloying by three affordable experimental methods. Wang and Hu proposed a general optimization framework for catalyst design: with DFT calculations and micro‐kinetics, the reaction rate can be expressed as a function of the energies of surface species, and the energies of surface species as a function of catalyst structure. Therefore, the reaction rate is finally a function of the catalyst structure.…”

Section: General Understandings and Relationships In The Rational Desmentioning

confidence: 99%

Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Mao

Wang

2017

WIREs Comput Mol Sci

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Rational design of catalysts has long been an important and challenging goal in heterogeneous catalysis. To achieve this target, density functional theory (DFT) calculations and micro‐kinetics are two of the cornerstones. The DFT calculations make it possible to obtain microscopic properties of catalytic systems by computational simulations, and the micro‐kinetic modeling of surface reactions provides a tool to link quantum‐chemical data with macroscopic behaviors of the systems. In this review, we focus on the basic concepts and latest theoretical progresses of strategies for the catalysts design, including Brønsted−Evans−Polanyi relation, the volcano curve, and the activity window. Among the progresses, the theory of chemical potential kinetics in heterogeneous catalysis and its implications on catalysts design, which was developed by our group, are described in detail with extensive derivations. Furthermore, the applications of this method on screening low‐cost counter electrodes for dye‐sensitized solar cells are presented with experimental evidences. WIREs Comput Mol Sci 2017, 7:e1321. doi: 10.1002/wcms.1321 This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

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Section: General Understandings and Relationships In The Rational Desmentioning

confidence: 99%

Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Mao

Wang

2017

WIREs Comput Mol Sci

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“…In Peijun & Wang's paper [13], on the very topic of using DFT for catalyst design, especially those that facilitate the transformation of amides, by hydrogenation, to amides, he showed that single-phase catalysts are of little use.…”

Section: (B) Personal Reflections On the Papers Presented At The Discmentioning

confidence: 99%

Summarizing comments on the discussion and a prospectus for urgent future action

Thomas

2016

Phil. Trans. R. Soc. A.

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Following my personal reactions to some of the key points made in this Discussion (Part I), I present, in Part II, what I perceive to be the most important, and, in some cases, urgent actions that now need to be taken in the following inter-related fields: (i) design of catalysts, especially for the production of materials using anthropogenic carbon dioxide, CO2, as feedstock; (ii) the continuing role of catalysis in the protection of the environment; (iii) the importance of catalysis in the generation of fuel and the release of energy; and (iv) the wisdom of conducting life cycle and techno-economic analyses continually during the development of new catalysts, as well as of those in regular use. A brief account is also given of the prospect of designing atom-efficient catalysts in which either atomically dispersed rare (and expensive) metals such as Ir or Pt or the use of single-site earth-abundant elements (Al, Si, O) can be employed to facilitate important industrial reactions.

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“…As suggested in our previous work 14 , rational catalyst design is extremely challenging mainly due to the fact that the relation between surface structure and adsorption energy is still not clear. Recently, Sautet and co-workers 15 reported the excellent example of rational catalyst design based on the generalized coordination number 16,17 .…”

Section: A Rational Catalyst Design Of Co Oxidation Using the Bondingmentioning

confidence: 99%

“…Thus, a more rational approach is highly desirable. As stated in our previous work 14 , the design problem can be treated as searching for the surface structures with desirable adsorption energies. Therefore, a relation to link the hundreds of thousands of alloy surface structures to the corresponding adsorption energies is the key.…”

Section: A Rational Catalyst Design Of Co Oxidation Using the Bondingmentioning

confidence: 99%

Towards rational catalyst design: a general optimization framework

Cited by 24 publications

References 45 publications

Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Summarizing comments on the discussion and a prospectus for urgent future action

A rational catalyst design of CO oxidation using the bonding contribution equation

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