A Simple Method to Locate the Optimal Adsorption Energy for the Best Catalysts Directly

Jian-Fu Chen, Yu Mao, Hai Feng Wang, P. Hu

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

In silico design of catalysts has made significant progress in recent decades. Arguably the best one among the used methods is to plot the activity against the adsorption energy of the key intermediate (E ad ), usually leading to a volcano-shaped trend, on the peak of which the optimal adsorption energy (E ad opt ) can be identified for locating the best catalyst. However, E ad opt has not been clearly understood, and its application for catalyst screening mainly relies on massive quantum-chemical calculations. Here, we derive a simple yet efficient method to estimate E ad opt in heterogeneous catalysis based on an elegant kinetic formulism expressed by the notation of chemical potentials and a generalized two-step model. With this method, (i) E ad opt can be estimated without quantum-chemical calculations, and one can even calculate it by hand from gas-phase thermodynamic data; (ii) some important trends for catalyst design and optimal reaction conditions can be readily derived; and (iii) many previous findings in reaction kinetics can be easily integrated in our formulism with clearer physical pictures. This work could pave a simple way for efficient design of heterogeneous catalysts.

LanguageEnglish
Pages2633-2638
Number of pages6
JournalACS Catalysis
Volume9
Issue number3
DOIs
Publication statusPublished - 08 Feb 2019

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Adsorption
Catalysts
Volcanoes
Chemical potential
Reaction kinetics
Catalysis
Screening
Gases
Thermodynamics
Kinetics

Keywords

  • chemical potential
  • heterogeneous catalyst
  • optimal adsorption energy
  • rational design
  • reaction kinetics

Cite this

Chen, Jian-Fu ; Mao, Yu ; Wang, Hai Feng ; Hu, P. / A Simple Method to Locate the Optimal Adsorption Energy for the Best Catalysts Directly. In: ACS Catalysis. 2019 ; Vol. 9, No. 3. pp. 2633-2638.
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A Simple Method to Locate the Optimal Adsorption Energy for the Best Catalysts Directly. / Chen, Jian-Fu; Mao, Yu; Wang, Hai Feng; Hu, P.

In: ACS Catalysis, Vol. 9, No. 3, 08.02.2019, p. 2633-2638.

Research output: Contribution to journalArticle

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