Density Functional Theory Analysis of Metal/Graphene Systems As a Filter Membrane to Prevent CO Poisoning in Hydrogen Fuel Cells
Density Functional Theory Analysis of Metal/Graphene Systems As a Filter Membrane to Prevent CO Poisoning in Hydrogen Fuel Cells
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DOI：
10.1021/jp109758t
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发表时间：
2011-01
影响因子：
3.7
通讯作者：
D. J. Durbin;C. Malardier-Jugroot
中科院分区：
文献类型：
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作者：
D. J. Durbin;C. Malardier-Jugroot
氢燃料电池是一种非常有前途的内燃机的潜在替代品。然而，目前它们的使用受到铂阳极催化剂一氧化碳中毒的限制，一氧化碳会在H2原料气中进入电池。一种新的解决方案是在电池外部添加金属/石墨烯过滤膜。该膜将从原料气中去除CO，从而减少昂贵的Pt催化剂的负载并延长电池寿命。在目前的工作中，密度泛函理论（DFT）被用于分析含有镍、铜、铂和铱/金原子的石墨烯膜。在单独系统和CO和H2存在的情况下，测量了金属与石墨烯的结合能，以预测其耐久性。测定了CO和H2对金属的结合能，估计了其效率。用自然键轨道（NBOs）对所有体系进行了分析。人们发现，铜在各个方面都是用于膜的糟糕选择。镍……
Hydrogen fuel cells are a very promising potential replacement for internal combustion engines. However, their current use is limited by carbon monoxide poisoning of the platinum anode catalyst that occurs when CO enters the cell in the H2 feed gas. A novel new solution to this problem is the addition of a metal/graphene filter membrane exterior to the cell. This membrane will remove CO from the feed gas, allowing reduced loading of the expensive Pt catalyst and increasing cell lifetime. In the current work, density functional theory (DFT) was used to analyze graphene membranes containing nickel, copper, platinum, and iridium/gold atoms. The binding energy of the metal to the graphene was measured for a lone system and in the presence of CO and H2 to predict its durability. The binding energy of CO and H2 to metal was also measured to estimate its efficiency. All systems were analyzed using natural bond orbitals (NBOs). It was found that copper is a poor choice for use in membranes in all respects. Nickel...