The triggering of catalysis via structural engineering at atomic level: Direct propane dehydrogenation on Fe-N_(3)P-C

作     者：Wenyi Bian Xueli Shen Huang Tan Xing Fan Yunxia Liu Haiping Lin Youyong Li Wenyi Bian;Xueli Shen;Huang Tan;Xing Fan;Yunxia Liu;Haiping Lin;Youyong Li

作者机构：Institute of Functional Nano&Soft Materials(FUNSOM)Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou 215123China School of Physics and Information TechnologyShaanxi Normal UniversityXi’an 710062China Macao Institute of Materials Science and EngineeringMacao University of Science and TechnologyMacaoChina 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2023年第34卷第3期

页      面：442-446页

核心收录：

学科分类：081702[工学-化学工艺] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：support from National Science Foundation of China(Nos.21771134,22173067) National Key R&D Program of China(No.2017YFA0204800) Science and Technology Project of Jiangsu Province(No.BZ2020011) Collaborative Innovation Center of Suzhou Nano Science&Technology the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD) the 111 Project the Science and Technology Development Fund,Macao SAR(FDCT No.0052/2021/A) 

主　　题：Non-oxidative propane dehydrogenation Propylene selectivity Single-atom catalysis Heteroatom-doped graphene Fe catalyst 

摘      要：The on-purpose direct propane dehydrogenation(PDH) has received extensive attention to meet the everincreasing demand of *** this work,by means of density functional theory(DFT) calculations,we systematically studied the intrinsic coordinating effect of Fe single-atom catalysts in ***,the N and P dual-coordinated single Fe(Fe-N_(3)P-C) significantly outperform the Fe-N_(4-)C site in catalysis and exhibit desired activity and selectivity at industrial PDH *** mechanistic origin of different performance on Fe-N_(3)P-C and Fe-N_(4-)C has been ascribed to the geometric *** be specific,the in-plane configuration of Fe-N_(4) site exhibits low H affinity,which results in poor activity in C-H bond *** contrast,the out-of-plane structure of Fe-N_(3)P-C site exhibits moderate H affinity,which not only promote the C-H bond scission but also offer a platform for obtaining appropriate H diffusion rate which ensures the high selectivity of propylene and the regeneration of *** work demonstrates promising applications of dual-coordinated single-atom catalysts for highly selective propane dehydrogenation.