Earticle

초록

영어

The density functional theory (DFT) and self-consistent periodic calculation were used to investigate methanol adsorption on the PtCrCu (111) surface. The adsorption energies, equilibrium geometries and vibration frequencies of thirteen type’s methanol adsorption models on the PtCrCu (111) surface were predicted and the favorite adsorption model for methanol is the fcc-Pt2Cr. The strong anti-poisoning ability of the optimal adsorption model fcc-Pt2Cr has been found when the catalysts resistance to carbon monoxide (CO) was explored. Furthermore, after doping of Cr and Cu atoms in Pt-based catalysts energy band has been broadened and the original peak of the d-orbital for atom Pt which was close to the Fermi level disappears, these phenomena can explain why this new ternary alloy catalyst for the enhancement of electrocatalytic activity to some extent. The rate-determining step of possible decomposition pathway was investigated with transition state searching and the calculation results show that the activation barrier of O-H bond breaking with PtCrCu (111) ternary alloy catalyst is lower than that of O-H bond breaking without catalyzer in gas phase.

목차

Abstract
 1. Introduction
 2. Computational Models and Methods
 3. Results and Discussion
  3.1. Process of CH3OH and CO Adsorption on the PtCrCu (111) Surface
  3.2. Electronic Structure
 4. Summary
 Acknowledgments
 References

키워드

저자

• Yiwei Wang [ College of Preclinical Medicine, Sichuan Medical University, Luzhou 646000, China ]
• Laicai Li [ College of Chemistry, Sichuan Normal University, Chengdu 610066, China ]
• Xiaoqin Zhang [ College of Preclinical Medicine, Sichuan Medical University, Luzhou 646000, China ]
• Jun Du [ College of Preclinical Medicine, Sichuan Medical University, Luzhou 646000, China ]
• Jianmin Guo [ College of Preclinical Medicine, Sichuan Medical University, Luzhou 646000, China ] Corresponding author

참고문헌

발행기관

간행물

표지보기 관심저널 등록

• 간행물명

  International Journal of Hybrid Information Technology

• 간기

  격월간

• pISSN

  1738-9968

• 수록기간

  2008~2016

• 십진분류

  KDC 505 DDC 605