Remarks on f p-Injective and f p-Flat Modules

Mao, Lixin

doi:10.1007/s13369-011-0050-z

Cited by 7 publications

(9 citation statements)

References 17 publications

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“…Based on CATKINAS, we have completed a series of work ranging from theoretical methods development to catalyst design of different systems. [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][53][54] The package aims to construct a systematic microkinetic modeling platform and our group is continuing to perfect it with more functions in the broad field of rational catalyst design, for example, automatic generation of reaction networks and interaction with first-principles calculation packages or external databases.…”

Section: Discussionmentioning

confidence: 99%

CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

Chen

Jia

et al. 2020

J Comput Chem

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As an effective method to analyze complex catalytic reaction networks, microkinetic modeling is gaining increasing popularity in the catalytic activity evaluation and rational design of heterogeneous catalysts. An automated simulator with stable and reliable performance is especially useful and in great request. Here we introduce the CATKINAS package developed for large-scale microkinetic modeling and analysis. Featuring with a multilevel solver and a multifunctional analyzer, CATKINAS can provide both accurate solutions and various quantitative and automatic analysis for a wide range of catalytic systems. The structure and the basic workflow are overviewed with the multilevel solver particularly illustrated. Also, we take the CO methanation reaction as an example to illustrate the application and efficiency of the CATKINAS package.

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Section: Discussionmentioning

confidence: 99%

CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

Chen

Jia

et al. 2020

J Comput Chem

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“…1,2 One big step worth noting is the rational design of the bifunctional catalyst, 3 which has been proposed by Markovic et al 1,4 The optimal HER catalyst depends on the properties of the metal/metal oxide interface at which the adsorption of the reactive hydrogen intermediates occurs on the Pt group metal and the sorption of -OH happens on the hydrophilic metal oxide. 5,6 Following this approach, Tang et al 7 deposited Pt nanowires onto single-layered nicked hydroxide, yielding good electrocatalytic activities for the HER.…”

Section: ■ Introductionmentioning

confidence: 99%

A Study of the Mechanism of the Hydrogen Evolution Reaction on Nickel by Surface Interrogation Scanning Electrochemical Microscopy

2017

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The hydrogen evolution reaction (HER) on Ni in alkaline media was investigated by scanning electrochemical microscopy under two operating modes. First, the substrate generation/tip collection mode was employed to extract the "true" cathodic current associated with the HER from the total current in the polarization curve. Compared to metallic Ni, the electrocatalytic activity of the HER is improved in the presence of the low-valence-state oxide of Ni. This result is in agreement with a previous claim that the dissociative adsorption of water can be enhanced at the Ni/Ni oxide interface. Second, the surface-interrogation scanning electrochemical microscopy (SI-SECM) mode was used to directly measure the coverage of the adsorbed hydrogen on Ni at given potentials. Simulation indicates that the hydrogen coverage follows a Frumkin isotherm with respect to the applied potential. On the basis of the combined analysis of the Tafel slope and surface hydrogen coverage, the rate-determining step is suggested to be the adsorption of hydrogen (Volmer step) in the investigated potential window.

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“…Furthermore, according to the definition R i = R K,i R T , the NH 3 desorption is mainly determined by the thermodynamic terms (R T ), as shown in Figure 7b, verifying that the activities are decreased, resulting from a self-poisoning effect due to strong adsorption. 3 Hence, the activity around the volcano curve peak is a balance between the kinetic activation and thermodynamic poison. The application of the concepts and the mathematical framework presented in this work may provide new insight into catalytic reaction networks.…”

Section: Resultsmentioning

confidence: 99%

Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis

Chen

Mao²,

Wang

et al. 2016

ACS Catal.

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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.

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Remarks on f p-Injective and f p-Flat Modules

Cited by 7 publications

References 17 publications

CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

A Study of the Mechanism of the Hydrogen Evolution Reaction on Nickel by Surface Interrogation Scanning Electrochemical Microscopy

Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis

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