High-throughput screening and literature data-driven machine learning-assisted investigation of multi-component La2O3-based catalysts for the oxidative coupling of methane
High-throughput screening and literature data-driven machine learning-assisted investigation of multi-component La2O3-based catalysts for the oxidative coupling of methane
复制标题
甲烷氧化偶联多组分La2O3基催化剂的高通量筛选和文献数据驱动机器学习辅助研究
DOI：
10.1039/d1cy02206g
复制
发表时间：
2022
影响因子：
5
通讯作者：
Takahashi Keisuke
中科院分区：
文献类型：
--
作者：
Nishimura Shun;Le Son Dinh;Miyazato Itsuki;Fujima Jun;Taniike Toshiaki;Ohyama Junya;Takahashi Keisuke
基于高通量筛选（HTS）和文献数据集，采用随机森林回归（RFR）、支持向量回归（SVR）、高斯过程回归（贝叶斯）和项目集挖掘（LCM）等多输出机器学习（ML）方法，设计了多组分la2o3基甲烷氧化偶联催化剂（OCM）。HTS数据和SVR的结合使用先后帮助搜索了11种多组分la2o3基OCM催化剂，在20次验证中，基于间接ML辅助的C2产率出现在450°C。从ML中预测的适当的多组分有助于确定la2o3基OCM催化剂的较低起始温度的特征。LCM在SVR扩展HTS数据区的应用支持了HTS区域有效要素的观测。然而，一个具有挑战性的问题仍然存在，即从20种选定的催化剂验证中推断，2种多组分la2o3基催化剂在450°C下提供有效的C2产率（>5.0%）。因此，为了进一步预测独特的多组分la2o3基OCM催化剂，将HTS和文献数据相结合，应用于四种ML方法。这有助于发现17种额外的多组分la2o3基催化剂组合，在38种选择的预测类型中，在450°C下提供有效的C2产率（>5.0%）。在HTS间接ML辅助和文献数据的基础上，共发现了30种新型多组分la2o3基催化剂，在450°C、CH4/O2 = 2.0条件下，C2产率大于5.0%。
Herein, multi-component La2O3-based catalysts for the oxidative coupling of methane (OCM) were designed based on high-throughput screening (HTS) and literature datasets with multi-output machine learning (ML) approaches including random forest regression (RFR), support vector regression (SVR), Gaussian process regression (Bayesian), and itemset mining (LCM). The combined use of HTS data and SVR successively assisted the search for 11 types of multi-component La2O3-based OCM catalysts in 20 validations with C2 yields appearing at 450 °C based on indirect ML assistance. The appropriate multi-component predicted from ML contributed to the determination of a characteristic feature of the lower onset temperature for an La2O3-based OCM catalyst. The LCM application on the SVR extended HTS data area supported the observation of the effective elements in the HTS area. However, a challenging subject remains, i.e., 2 types of multi-component La2O3-based catalysts afforded an effective C2 yield (>5.0%) at 450 °C, as inferred from the 20 selected types of catalyst validation. Thus, to predict unique multi-component La2O3-based OCM catalysts further, a combination of HTS and literature data was applied for four ML approaches. This was helpful to discover 17 additional combinations of multi-component La2O3-based catalysts affording effective C2 yields (>5.0%) at 450 °C in the 38 selected types of predictions. In total, 30 new types of multi-component La2O3-based catalysts with a C2 yield greater than 5.0% at 450 °C in CH4/O2 = 2.0 condition were found based on the indirect ML assistance driven by HTS and literature data.