関連する実験動画

Updated: Jan 13, 2026

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation

Published on: July 18, 2017

プロパンの触媒酸化における運転パラメータと触媒設計の影響：機械学習の観点からの探求

Yuekun Jing¹, Jingang Zhao^1,2, Yixuan Song¹

¹College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Shandong 266580, China. liufangfw@upc.edu.cn.

Physical chemistry chemical physics : PCCP

|January 8, 2026

Abstract:

Propane is a common pollutant in the petroleum industry. In this study, machine learning coupled with SHAP (SHapley Additive exPlanations) was employed to predict the removal rate and interpret the resulting model. After collecting experimental data for low-temperature catalytic oxidation of propane using Mn-based catalysts, four machine learning algorithms and hyper-parameter optimizations were tested, yielding an accurate model that achieved a training R² of 0.999 and a test R² of 0.99. SHAP analysis showed that the ratio of surface adsorbed oxygen to lattice oxygen (O_ads/O_lat) is the primary internal factor affecting the performance of the catalyst (except for experimental conditions such as operating temperature), and this ratio has a typical volcanic relationship with the propane degradation rate. Pearson's correlation further showed a significant negative correlation between O_ads/O_lat and hydrothermal synthesis temperature (PCC = -0.38). Based on feature importance and data analysis, a series of Mn catalysts were prepared by adjusting the hydrothermal temperature, and the optimum catalyst prepared at 160 °C has a propane T₉₀ of 260 °C.

キーワード:

機械学習触媒酸化プロパンマンガン触媒 SHAP分析酸素種表面吸着酸素格子酸素火山型相関熱水合成

さらに関連する動画

Laboratory Production of Biofuels and Biochemicals from a Rapeseed Oil through Catalytic Cracking Conversion

Laboratory Production of Biofuels and Biochemicals from a Rapeseed Oil through Catalytic Cracking Conversion

Published on: September 2, 2016

Temperature-programmed Deoxygenation of Acetic Acid on Molybdenum Carbide Catalysts

Temperature-programmed Deoxygenation of Acetic Acid on Molybdenum Carbide Catalysts

Published on: February 7, 2017

関連する概念動画

Turnover Number and Catalytic Efficiency

Turnover Number and Catalytic Efficiency

The turnover number of an enzyme is the maximum number of substrate molecules it can transform per unit time. Turnover numbers for most enzymes range from 1 to 1000 molecules per second. Catalase has the known highest turnover number, capable of converting up to 2.8×106 molecules of hydrogen peroxide into water and oxygen per second. Lysozyme has the lowest known turnover number of half a molecule per second.
Chymotrypsin is a pancreatic enzyme that breaks down proteins during digestion....

Catalysis

Catalysis

The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.

Reduction of Alkenes: Catalytic Hydrogenation

Reduction of Alkenes: Catalytic Hydrogenation

Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...

Oxidation of Alkenes: Anti Dihydroxylation with Peroxy Acids

Oxidation of Alkenes: Anti Dihydroxylation with Peroxy Acids

Diols are compounds with two hydroxyl groups. In addition to syn dihydroxylation, diols can also be synthesized through the process of anti dihydroxylation. The process involves treating an alkene with a peroxycarboxylic acid to form an epoxide. Epoxides are highly strained three-membered rings with oxygen and two carbons occupying the corners of an equilateral triangle. This step is followed by ring-opening of the epoxide in the presence of an aqueous acid to give a trans diol.

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...