Advanced   Register
IMR OpenIR  > 中国科学院金属研究所  > 期刊论文

题名: Tunable Catalytic Performance of Single Pt Atom on Doped Graphene in Direct Dehydrogenation of Propane by Rational Doping: A Density Functional Theory Study
作者: Sun, XY;  Han, P;  Li, B;  Zhao, Z
发表日期: 2018-1-25
摘要: The catalytic reaction pathways and performance of supported single Pt atom on nitrogen- and boron-doped graphene in the direct dehydrogenation of propane (PDH) are investigated by using first principles calculations. The different dopants on graphene have distinct effects on the electronic structure of the supported Pt atom. The nitrogen on the support withdraws electrons from Pt, but boron donates electrons to Pt. Consequently, the d-band center of Pt atom is modified by either nitrogen or boron doping. The nitrogen doping shifts the d-band center of Pt atom closer to the Fermi level compared with the boron doping and the pristine ones. On the other hand, the d-band center has a significant influence on the C-H bond dissociation energy and reaction barrier. Therefore, better reactivity of Pt is found on the support with more nitrogen dopants as the d-band center is closer to the Fermi level. Also the calculated dissociation energy and the first C-H bond activation barrier obey the BEP rule. The different ratios between nitrogen and boron on the codoped graphene can continuously adjust the electronic structure of supported Pt and deliver the dissociation energy and reaction barrier in between the pure nitrogen- and boron-doped cases. Among various investigated supports, the graphene doped by pyridine nitrogen is predicted to be the most effective for enhancing Pt catalytic performance. The current work shows the promising catalytic performance of supported single Pt atom in PDH. More importantly, the tunable properties of the supported metal catalysts on the carbon materials are achieved by the rational doping, which provides a practical strategy for the catalyst optimization.
Appears in Collections:中国科学院金属研究所_期刊论文

Files in This Item:

There are no files associated with this item.

Recommended Citation:
Sun, XY,Han, P,Li, B,et al. Tunable Catalytic Performance Of Single Pt Atom On Doped Graphene In Direct Dehydrogenation Of Propane By Rational Doping: A Density Functional Theory Study[J]. Journal Of Physical Chemistry C,2018,122(3):1570-1576.

SCI Citaion Data:
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Sun, XY]'s Articles
 [Han, P]'s Articles
 [Li, B]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Sun, XY]‘s Articles
 [Han, P]‘s Articles
 [Li, B]‘s Articles
Scirus search
 Similar articles in Scirus
Related Copyright Policies
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to  Add to Digg  Add to Reddit 
所有评论 (0)
内 容:
Email:  *
验证码:   刷新
标 题:
内 容:
Email:  *
验证码:   刷新

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



Valid XHTML 1.0!
Copyright © 2007-2018  中国科学院金属研究所  -Feedback
Powered by CSpace