基于机器学习的二元合金上的CO2/CO吸附性能的预测模型
Xiaofeng Cao1, Wenjia Luo1, Huimin Liu1
1School of Chemistry and Chemical Engineering, Southwest Petroleum University Chengdu 610500 P. R. China luowenjia@swpu.edu.cn.
机器学习 (ML) 模型现在可以预测单原子合金上的二氧化碳和二氧化碳吸附. 这加速了催化剂选,克服了密度函数理论 (DFT) 的计算局限性.
科学领域:
- 计算材料科学 计算材料科学
- 催化剂是一种催化剂.
- 机器学习应用程序 机器学习应用程序
背景情况:
- 从原子结构中预测催化材料性能是具有挑战性的.
- 量子力学方法 (如DFT) 准确,但在计算上昂贵.
- 机器学习 (ML) 为选催化材料提供了更快的替代方案.
研究的目的:
- 开发一个ML模型来预测单原子合二元合金上的CO2和CO吸附亲和力.
- 利用组件金属的热化学特性进行预测.
- 提高对合金催化剂中的结构性质关系的理解.
主要方法:
- 一个贪的算法被用来选择最佳的功能.
- 一个ML模型使用78种合金的数据集进行了训练和验证.
- 吸附能量值是使用密度函数理论 (DFT) 计算的.
- 使用了极端梯度提升 (XGBoost) 算法.
主要成果:
- XGBoost 模型表现出了出色的概括性能.
- 实现了高的R平方值:CO2为0.96和CO吸附能为0.91.
- 低预测误差:CO2为0.138电位,CO为0.075电位.
- 根据合金成分准确预测吸附亲和力.
结论:
- 开发的ML模型准确地预测了二氧化碳和二氧化碳吸附在化二元合金上的情况.
- 这种方法显著加快了对潜在合金催化剂的选.
- 该模型推进了对催化中的结构-属性关系的基本理解.
更多相关视频
11:14Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent
Published on: February 21, 2017
08:00Author Spotlight: Standardizing the Development of Amine-Based Silica Composites as CO2 Adsorbents for Direct Air Capture
Published on: September 29, 2023
相关概念视频
Predicting Molecular Geometry
Regression Analysis
In regression analysis, a regression equation is determined based on the line of best fit– a line that best fits the data points plotted in a graph. This line is also called the regression line. The algebraic equation for the regression line is called the regression equation. It is represented as:
Multiple Regression
Farmers can use multiple regression to determine the crop yield based on more than one factor, such as water availability, fertilizer, soil properties, etc. Here, the crop yield is the response or dependent variable as it depends on the other independent variables. The analysis requires the construction of a scatter plot...
Analysis Methods of Pharmacokinetic Data: Model and Model-Independent Approaches
The model approach uses mathematical models to describe changes in drug concentration over time. Pharmacokinetic models help characterize drug behavior in patients, predict drug concentration in the body fluids, calculate optimum dosage regimens, and evaluate the risk of toxicity. However, ensuring that the model fits the experimental data accurately...
Pharmacokinetic Models: Comparison and Selection Criterion
Physiological models take a detailed approach by considering specific molecular processes. They can predict drug distribution, metabolism, and elimination changes, providing a comprehensive understanding of how drugs interact with the body.
Measurement of Air Content in Concrete
The pressure method,...
