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

doi:10.7503/cjcu20170415

Abstract

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

CLC Number:

O641

TrendMD:

TONG Yongchun, WANG Qingyun, WANG Yongcheng, TANG Lin. Theoretical Study on the Anti-CO Poisoning Performance of PtFe Doped Graphene^†[J]. Chem. J. Chinese Universities, 2017, 38(12): 2213.

Figures/Tables 5

References 43

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System	r(M—C_sur)/nm	r(Pt-Fe)/nm	q_M/e	E_ads/eV
Pt-SV	0.206, 0.206, 0.206		+0.349	4.31
Fe-SV	0.178, 0.178, 0.178		+0.404	7.81
PtFe-1	0.207, 0.208, 0.209, 0.209	0.263	+0.249, +0.278	4.21
PtFe-2	0.207, 0.207, 0.201, 0.231	0.266	+0.153, +0.249	3.75
PtFe-3	0.207, 0.207, 0.207	0.256	+0.178, +0.062	3.86
PtFe-4	0.178, 0.178, 0.180	0.259	+0.061, +0.397	6.94
PtFe-5	0.177, 0.180, 0.177	0.267	+0.112, +0.360	6.89
PtFe-6	0.178, 0.178, 0.178	0.250	-0.069, +0.457	6.99

System	r(M—C_sur)/nm	r(Pt-Fe)/nm	q_M/e	E_ads/eV
Pt-SV	0.206, 0.206, 0.206		+0.349	4.31
Fe-SV	0.178, 0.178, 0.178		+0.404	7.81
PtFe-1	0.207, 0.208, 0.209, 0.209	0.263	+0.249, +0.278	4.21
PtFe-2	0.207, 0.207, 0.201, 0.231	0.266	+0.153, +0.249	3.75
PtFe-3	0.207, 0.207, 0.207	0.256	+0.178, +0.062	3.86
PtFe-4	0.178, 0.178, 0.180	0.259	+0.061, +0.397	6.94
PtFe-5	0.177, 0.180, 0.177	0.267	+0.112, +0.360	6.89
PtFe-6	0.178, 0.178, 0.178	0.250	-0.069, +0.457	6.99

System	r(C—O)/nm	r(M-CO)/nm	r(M—C_sur)/nm	q_M/e	E_ads/eV
Pt-SV-CO	0.115	0.216	0.206,0.212,0.212	+0.234	1.41
Fe-SV-CO	0.116	0.187	0.181	+0.323	0.89
PtFe1-CO	0.115	0.210	0.209,0.215,0.214,0.209	+0.132,+0.348	1.12
PtFe2-CO-a	0.115	0.211	0.208,0.214,0.214,0.224	+0.063,+0.353	1.46
PtFe2-CO-b	0.117	0.176	0.206,0.206,0.208,0.213	+0.250,+0.245	2.31
PtFe3-CO	0.117	0.182	0.205,0.206,0.211	+0.107,+0.259	1.63
PtFe4-CO-a	0.115	0.198	0.178,0.179,0.178	+0.039,+0.392	1.63
PtFe4-CO-b	0.178	0.197,0.111	0.178,0.179,0.183	+0.186, +0.436	1.93
PtFe5-CO	0.115	0.198	0.177,0.178,0.179	+0.046,+0.374	1.71
PtFe6-CO	0.115	0.208	0.177,0.178,0.178	-0.088,+0.433	0.93

System	r(C—O)/nm	r(M-CO)/nm	r(M—C_sur)/nm	q_M/e	E_ads/eV
Pt-SV-CO	0.115	0.216	0.206,0.212,0.212	+0.234	1.41
Fe-SV-CO	0.116	0.187	0.181	+0.323	0.89
PtFe1-CO	0.115	0.210	0.209,0.215,0.214,0.209	+0.132,+0.348	1.12
PtFe2-CO-a	0.115	0.211	0.208,0.214,0.214,0.224	+0.063,+0.353	1.46
PtFe2-CO-b	0.117	0.176	0.206,0.206,0.208,0.213	+0.250,+0.245	2.31
PtFe3-CO	0.117	0.182	0.205,0.206,0.211	+0.107,+0.259	1.63
PtFe4-CO-a	0.115	0.198	0.178,0.179,0.178	+0.039,+0.392	1.63
PtFe4-CO-b	0.178	0.197,0.111	0.178,0.179,0.183	+0.186, +0.436	1.93
PtFe5-CO	0.115	0.198	0.177,0.178,0.179	+0.046,+0.374	1.71
PtFe6-CO	0.115	0.208	0.177,0.178,0.178	-0.088,+0.433	0.93