PtFe掺杂石墨烯抗CO中毒性能的理论研究

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.

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

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.