IMR OpenIR
Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane
Sun, Xiaoying; Liu, Meijun; Huang, Yaoyao; Li, Bo; Zhao, Zhen
2019-06-01
Source PublicationCHINESE JOURNAL OF CATALYSIS
ISSN0253-9837
Volume40Issue:6Pages:819-825
AbstractThe electronic metal-support interaction (EMSI) is one of most intriguing phenomena in heterogeneous catalysis. In this work, this subtle effect is clearly demonstrated by density functional theory (DFT) calculations of single Pt atom supported on vacancies in a boron nitride nanosheet. Moreover, the relation between the EMSI and the performance of Pt in propane direct dehydrogenation (PDH) is investigated in detail. The charge state and partial density of states of single Pt atom show distinct features at different anchoring positions, such as boron and nitrogen vacancies (B-vac and N-vac respectively). Single Pt atom become positively and negatively charged on B-vac and N-vac, respectively. Therefore, the electronic structure of Pt can be adjusted by rational deposition on the support. Moreover, Pt atoms in different charge states have been shown to have different catalytic abilities in PDH. The DFT calculations reveal that Pt atoms on B-vac (Pt-B-vac) have much higher reactivity towards reactant/product adsorption and C-H bond activation than Pt supported on N-vac (Pt-N-vac), with larger adsorption energy and lower barrier along the reaction pathway. However, the high reactivity of Pt-B-vac also hinders propene desorption, which could lead to unwanted deep dehydrogenation. Therefore, the results obtained herein suggest that a balanced reactivity for C-H activation in propane and propene desorption is required to achieve optimum yields. Based on this descriptor, a single Pt atom on a nitrogen vacancy is considered an effective catalyst for PDH. Furthermore, the deep dehydrogenation of the formed propene is significantly suppressed, owing to the large barrier on Pt-N-vac. The current work demonstrates that the catalytic properties of supported single Pt atoms can be tuned by rationally depositing them on a boron nitride nanosheet and highlights the great potential of single-atom catalysis in the PDH reaction. (C) 2019, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
KeywordPropane Direct dehydrogenation Platinum Boron nitride Single atom catalysis Density functional theory Electronic metel-support interaction
Indexed BySCI
Language英语
WOS IDWOS:000468376800003
PublisherSCIENCE PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81042
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
Sun, Xiaoying,Liu, Meijun,Huang, Yaoyao,et al. Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane[J]. CHINESE JOURNAL OF CATALYSIS,2019,40(6):819-825.
APA Sun, Xiaoying,Liu, Meijun,Huang, Yaoyao,Li, Bo,&Zhao, Zhen.(2019).Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane.CHINESE JOURNAL OF CATALYSIS,40(6),819-825.
MLA Sun, Xiaoying,et al."Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane".CHINESE JOURNAL OF CATALYSIS 40.6(2019):819-825.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Sun, Xiaoying]'s Articles
[Liu, Meijun]'s Articles
[Huang, Yaoyao]'s Articles
Baidu academic
Similar articles in Baidu academic
[Sun, Xiaoying]'s Articles
[Liu, Meijun]'s Articles
[Huang, Yaoyao]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Sun, Xiaoying]'s Articles
[Liu, Meijun]'s Articles
[Huang, Yaoyao]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.