A First-Principles Study of O-2 Dissociation on Platinum Modified Titanium Carbide: A Possible Efficient Catalyst for the Oxygen Reduction Reaction

作者：Wang, Shiyan; Chu, Xingli; Zhang, Xilin; Zhang, Yanxing; Mao, Jianjun; Yang, Zongxian^*

来源：Journal of Physical Chemistry C, 2017, 121(39): 21333-21342.

DOI：10.1021/acs.jpcc.7b05348

• TOTAL-ENERGY CALCULATIONS
• EVANS-POLANYI RELATION
• 001 SURFACE
• ATOMIC OXYGEN
• CO OXIDATION
• PTTI ALLOY
• ADSORPTION
• DURABILITY
• ELECTROCATALYSTS
• PHOTOEMISSION

The adsorption and dissociation of O-2 on the Pt modified TiC(001) surfaces with different Pt coverages of 1/4, 1/2, 3/4, and 1 ML are comparatively investigated using ab initio density functional theory calculations. The geometric and electronic structures are analyzed in detail. The strong interaction of Pt atoms with the TiC(001) is beneficial to improving the stability and activity of Pt catalyst. Compared with Pt(111), the MLPt/TiC(001) (3 x 3) has a positive impact on promoting the scission of the O-O bond (leading to a dissociation barrier comparable to that on Pt(111)) and weakening the adsorption of atomic O (the dissociation product of O-2), which shed meaningful light on the important role of TiC(001) as support to improve the efficiency of Pt for oxygen reduction reaction.

• 出版日期2017-10-5
• 单位河南师范大学