Alloy Catalyst Screening for Reaction Rate and Structural Stability
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Solution Overview
Problem
Existing methods for screening solid catalysts are inefficient and do not account for the reaction rate and structural stability, especially when considering multiple elementary reactions and various combinations of elements.
Innovation Solution
A method that utilizes computational chemistry to evaluate the reaction rate and structural stability of alloys by creating basic information, calculating activation energies, and predicting compositions with high linearity, using distribution information to identify alloys with high reaction rates and stable structures.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If computational chemistry is used to screen solid catalysts by calculating adsorption energy, then the screening efficiency is improved, but the reaction rate and structural stability are not directly taken into consideration
Solution Approach 1:
The patent combines multiple evaluation dimensions (adsorption energy, reaction rate, structural stability) into a unified screening framework. By integrating these previously separate considerations into a single computational screening process, the method achieves both high efficiency and comprehensive evaluation accuracy simultaneously.
Solution Approach 2:
The screening method is designed to be universally applicable to various catalytic reactions and alloy compositions. The computational approach can evaluate multiple properties (adsorption energy, reaction rate, stability) using the same framework, making it a multi-functional tool that resolves the contradiction between efficiency and comprehensiveness.
2Reliability
If experimental trial and error is used to find high performance solid catalysts, then the comprehensive evaluation is possible, but the time and cost consumption increases greatly
Solution Approach 1:
The patent performs preliminary computational screening to identify promising alloy compositions before experimental validation. By pre-evaluating numerous candidates through quantum chemical calculations, the method filters out poor performers early, reducing the time and cost of subsequent experimental trials while maintaining reliable performance evaluation.
Solution Approach 2:
The computational model creates a virtual copy of the catalytic system that can be tested extensively without physical material consumption. This digital twin approach allows comprehensive evaluation of catalyst performance, stability, and reactivity at minimal time and cost, replacing most experimental trial and error.
3Adaptability or versatility
If the number of candidate elements and combinations is increased, then the screening comprehensiveness is improved, but the calculation complexity and time consumption increase
Solution Approach 1:
The patent segments the screening process into manageable computational steps: calculating adsorption energies for individual elements, determining reaction rates for elementary reactions, assessing structural stability, and finally evaluating alloy compositions. This segmentation allows comprehensive screening of multiple elements and combinations while controlling calculation complexity at each stage.
Solution Approach 2:
The method changes the parameter evaluation approach by using quantum chemical calculations to derive multiple properties (adsorption energy, activation energy, reaction rate) from a unified theoretical framework. This parameter transformation enables comprehensive screening of numerous candidate elements without proportionally increasing calculation complexity, as many properties can be obtained from the same computational model.
Data Source
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AI summary
[Object] To efficiently screen alloys useful as solid catalysts. [Solving Means] In an embodiment of the present invention, screening is performed for an alloy that causes a target catalytic reaction. For each of a plurality of candidate elements, basic information including respective states of each reaction substrate in a non-adsorbed state and an energy and a vibration frequency of each reaction substrate in an adsorbed state and each atom constituting the reaction substrate in a plurality of elementary reactions is created, and a plurality of activation energies, a plurality of differential energies, and a reaction rate are obtained. Linearity is evaluated for each of the activation energies and each of the plurality of differential energies, and a feature amount energy from which high linearity is obtained for all of the plurality of activation energies is selected from the plurality of differential energies. Distribution information indicating distribution of the reaction rate with respect to the feature amount energy is created. A plurality of compositions that increases the reaction rate when forming the alloy is predicted. A stability index and an activity index are calculated for each of a plurality of slab models created for the plurality of compositions.