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首页> 外文期刊>RSC Advances >A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells
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A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells

机译：用于氢燃料电池H-2进料气中脱除CO的3d金属/石墨烯密度泛函理论研究

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Metal/graphene has been used as a filter membrane exterior to the hydrogen fuel cell to prevent CO poisoning. The removal of CO from H-2 feed gas is important for efficient use of the anode catalyst and would increase the lifetime of the fuel cells. In this work, the adsorptions of CO and H-2 on metal/ perfect-graphene (M/G(p)) and metal/defect-graphene (M/G(d)) (M = Sc-Zn) are investigated using density functional theory. Our results indicated that the defect sites in graphene enhance the stability of metal on the graphene surface compared to perfect graphene. For gas molecule adsorption, however, CO and H-2 adsorption is weaker on defective graphene compared with the perfect material, due to the more localized metal d electrons in the former case. For both defective and perfect graphene, Fe/G(p(d)), Co/G(p(d)) and Ni/G(p(d)) are more effective in separating CO from H-2 feed gas, particularly for perfect graphene. Orbital analysis suggested that the d(yz) and/or d(xz) orbitals of metal atoms play a major role in CO and H-2 adsorption.
机译：金属/石墨烯已被用作氢燃料电池外部的滤膜，以防止CO中毒。从H-2进料气中去除CO对于有效利用阳极催化剂很重要，并且会延长燃料电池的寿命。在这项工作中，研究了CO和H-2在金属/完美石墨烯（M / G（p））和金属/缺陷石墨烯（M / G（d））（M = Sc-Zn）上的吸附密度泛函理论。我们的结果表明，与完美石墨烯相比，石墨烯中的缺陷位点增强了石墨烯表面金属的稳定性。但是，对于气体分子吸附，由于理想情况下金属d电子的局限性，与理想材料相比，缺陷石墨烯上的CO和H-2吸附较弱。对于有缺陷的石墨烯和完美的石墨烯，Fe / G（p（d）），Co / G（p（d））和Ni / G（p（d））在从H-2进料气中分离CO方面尤其有效。以获得完美的石墨烯。轨道分析表明，金属原子的d（yz）和/或d（xz）轨道在CO和H-2吸附中起主要作用。

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