Reversibility Iteration Method to Understand Reaction Networks and to Solve Micro-Kinetics in Heterogeneous Catalysis

Jianfu Chen, Yu Mao, Hai-Feng Wang, P. Hu

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


Solving microkinetics of catalytic systems, which bridges microscopic processes and macroscopic reaction rates, is currently vital for understanding catalysis in silico. However, traditional microkinetic solvers possess several drawbacks that make the process slow and unreliable for complicated catalytic systems. In this paper, a new approach, the so-called reversibility iteration method (RIM), is developed to solve microkinetics for catalytic systems. Using the chemical potential notation we previously proposed to simplify the kinetic framework, the catalytic systems can be analytically illustrated to be logically equivalent to the electric circuit, and the reaction rate and coverage can be calculated by updating the values of reversibilities. Compared to the traditional modified Newton iteration method (NIM), our method is not sensitive to the initial guess of the solution and typically requires fewer iteration steps. Moreover, the method does not require arbitrary-precision arithmetic and has a higher probability of successfully solving the system. These features make it ∼1000 times faster than the modified Newton iteration method for the systems we tested. Moreover, the derived concept and the mathematical framework presented in this work may provide new insight into catalytic reaction networks.
Original languageEnglish
Pages (from-to)7078-7087
Number of pages10
JournalACS Catalysis
Issue number10
Early online date09 Sep 2016
Publication statusPublished - 07 Oct 2016


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