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Efficient Screening of Metal Promoters of Pt Catalysts for C-H Bond Activation in Propane Dehydrogenation from a Combined First-Principles Calculations and Machine-Learning Study

文献类型：期刊论文

作者Zhou, Nuodan2,3; Liu, Wen4; Jan, Faheem2,3; Han, ZhongKang4; Li, Bo1
刊名ACS OMEGA
出版日期2023-06-21
卷号8期号:26页码:23982-23990
ISSN号2470-1343
DOI10.1021/acsomega.3c02675
通讯作者Han, ZhongKang(hanzk@zju.edu.cn) ; Li, Bo(boli@synu.edu.cn)
英文摘要Platinum-based materials are the most widely used catalystsinpropane direct dehydrogenation, which could achieve a balanced activitybetween both propane conversion and propene formation. One of thecore issues of Pt catalysts is how to efficiently activate the strongC-H bond. It has been suggested that adding second metal promoterscould greatly solve this problem. In the current work, first-principlescalculations combined with machine learning are performed in orderto obtain the most promising metal promoters and identify key descriptorsfor control performance. The combination of three different modesof adding metal promoters and two ratios between promoters and platinumsufficiently describes the system under investigation. The activityof propane activation and the formation of propene are reflected bythe increase or decrease of the adsorption energy and C-H bondactivation of propane and propene after the addition of promoters.The data of adsorption energy and kinetic barriers from first-principlescalculations are streamed into five machine-learning methods includinggradient boosting regressor (GBR), K neighbors regressor (KNR), randomforest regressor (RFR), and AdaBoost regressor (ABR) together withthe sure independence screening and sparsifying operator (SISSO).The metrics (RMSE and R (2)) from differentmethods indicated that GBR and SISSO have the most optimal performance.Furthermore, it is found that some descriptors derived from the intrinsicproperties of metal promoters can determine their properties. In theend, Pt3Mo is identified as the most active catalyst. Thepresent work not only provides a solid foundation for optimizing Ptcatalysts but also provides a clear roadmap to screen metal alloycatalysts.
资助项目Natural Science Foundation of Liao Ning Province[2021-MS-004] ; Shenyang Normal University[BS202208] ; Program for Excellent Talents at Shenyang Normal University ; Fundamental Research Funds for the Central Universities, China
WOS研究方向Chemistry
语种英语
WOS记录号WOS:001013711400001
出版者AMER CHEMICAL SOC
资助机构Natural Science Foundation of Liao Ning Province ; Shenyang Normal University ; Program for Excellent Talents at Shenyang Normal University ; Fundamental Research Funds for the Central Universities, China
源URL[http://ir.imr.ac.cn/handle/321006/178402]  
专题金属研究所_中国科学院金属研究所
通讯作者Han, ZhongKang; Li, Bo
作者单位1.Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
4.Zhejiang Univ, Sch Mat Sci & Engn, Hangzhou 310027, Peoples R China
推荐引用方式
GB/T 7714		 Zhou, Nuodan,Liu, Wen,Jan, Faheem,et al. Efficient Screening of Metal Promoters of Pt Catalysts for C-H Bond Activation in Propane Dehydrogenation from a Combined First-Principles Calculations and Machine-Learning Study[J]. ACS OMEGA,2023,8(26):23982-23990.
APA Zhou, Nuodan,Liu, Wen,Jan, Faheem,Han, ZhongKang,&Li, Bo.(2023).Efficient Screening of Metal Promoters of Pt Catalysts for C-H Bond Activation in Propane Dehydrogenation from a Combined First-Principles Calculations and Machine-Learning Study.ACS OMEGA,8(26),23982-23990.
MLA Zhou, Nuodan,et al."Efficient Screening of Metal Promoters of Pt Catalysts for C-H Bond Activation in Propane Dehydrogenation from a Combined First-Principles Calculations and Machine-Learning Study".ACS OMEGA 8.26(2023):23982-23990.

入库方式： OAI收割

来源：金属研究所

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