高等学校化学学报 ›› 2017, Vol. 38 ›› Issue (12): 2213-2219.doi: 10.7503/cjcu20170415

• 物理化学 • 上一篇    下一篇

PtFe掺杂石墨烯抗CO中毒性能的理论研究

佟永纯1, 王清云1(), 王永成2, 唐琳1   

  1. 1.河西学院化学化工学院, 甘肃省河西走廊特色资源利用重点实验室, 张掖 734000
    2.西北师范大学化学化工学院, 兰州 730070
  • 收稿日期:2017-06-29 出版日期:2017-12-10 发布日期:2017-11-21
  • 作者简介:联系人简介: 王清云, 女, 讲师, 主要从事纳米材料与量子化学研究. E-mail: w_qingyun@163.com
  • 基金资助:
    甘肃省科技计划项目(批准号: 1606RJYG220)资助

Theoretical Study on the Anti-CO Poisoning Performance of PtFe Doped Graphene

TONG Yongchun1, WANG Qingyun1,*(), WANG Yongcheng2, TANG Lin1   

  1. 1.College of Chemistry and Chemical Engineering,Key laboratory of Hexi Corridor Resources Utilization of Gansu, Hexi University, Zhangye 734000, China
    2.College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China
  • Received:2017-06-29 Online:2017-12-10 Published:2017-11-21
  • Contact: WANG Qingyun E-mail:w_qingyun@163.com
  • Supported by:
    Supported by the National Natural Science Foundation of Gansu Province, China(No.1606RJYG220)

摘要:

基于密度泛函理论第一性原理研究了以单空位缺陷(SV)石墨烯为载体的Pt, Fe及PtFe二元金属催化剂的抗CO中毒能力. 结果表明, 对于单金属原子Pt和Fe, Fe更易吸附在SV石墨烯上; 而对于PtFe二元金属催化剂, SV石墨烯对其固定能力明显好于Pt-SV, 即Pt催化剂中掺杂Fe大大增加了SV石墨烯对金属催化剂的稳定性. Pt, Fe及PtFe二元金属催化剂抗CO中毒能力的研究结果表明, PtFe-6结构的抗CO中毒能力明显强于Pt-SV, 接近于Fe-SV的抗CO中毒能力, 在所有二元金属催化剂中PtFe-6的稳定性最好, 明显优于Pt在SV石墨烯上的稳定性. 通过在Pt中加入非贵金属Fe既可提高DMFC中阳极Pt催化剂的抗CO中毒能力, 又可提高其催化活性.

关键词: 密度泛函理论, 铂铁二元金属, 单空位缺陷石墨烯, 抗一氧化碳中毒

Abstract:

The anti-CO poisoning ability of Pt, Fe and PtFe binary metal catalysts with single-vacancy defect(SV) graphene as carrier was studied based on the density functional theory(DFT). For the single metal atoms Pt and Fe, Fe is more easily adsorbed on SV graphene. For PtFe binary metal catalyst, SV graphene has a tendency to further strengthen its stability. The anti-CO poisoning ability of PtFe-6 structure is better than Pt-SV, and is more close to the anti-CO poisoning ability of Fe-SV. PtFe-6 is also the most stable among all binary metal catalysts, close to the Fe adsorption on the SV graphene. Therefore, the anti-CO poisoning ability of anodic Pt catalyst in DMFC can be improved by adding non-noble metal Fe in Pt, and its catalytic activity can also be enhanced.

Key words: Density functional theory, PtFe binary metal, Single-vacancy defect(SV) graphene, Anti-CO poisoning

中图分类号: