Reactor and catalyst modeling for direct hydrocarbon fuel cells

直接碳氢燃料电池的反应器和催化剂建模

• 批准号: 194569-2007
• 负责人: Ternan, Marten
• 金额: $ 1.6万
• 依托单位: University of Ottawa
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2007
• 资助国家: 加拿大
• 起止时间: 2007-01-01 至 2008-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=364376
• 关键词: Reactor; catalyst; modeling; direct; hydrocarbon

Summary - Direct Hydrocarbon Fuel CellsFuel cells convert the chemical energy of a fuel to electrical energy.  Theoretically they can do this with greater energy efficiency than conventional electrical power plants.  If less fuel is used to generate the same amount of electrical energy, then there will be fewer emissions of carbon dioxide to the atmosphere.  Presumably this will diminish global warming and climate change.  Theoretical considerations indicate that this expectation cannot be achieved by using the hydrogen fuel cells currently being developed.  The same analysis shows that direct hydrocarbon fuel cells can be both more energy efficient and more environmentally friendly than hydrogen fuel cells.  With this technology a hydrocarbon fuel is consumed directly in the electrochemical reaction of a fuel cell, without previously being converted to hydrogen, methanol, or any other species.  It has several advantages.  It eliminates the need for a fuel processor that is used to produce hydrogen.  The capital cost (30% of the total) and the efficiency loss (25% of the fuel energy) caused by the endothermic steam reforming are both eliminated.  In addition direct hydrocarbon fuel cells have a smaller efficiency loss caused by entropy change (12% of the fuel energy) than hydrogen fuel cells.  Unfortunately direct hydrocarbon fuel cells have a disadvantage.  They have small current densities, which means they require large reactors.  The objective of this project is to understand and improve the operation of direct hydrocarbon fuel cells by performing computational studies.  Specifically this project will (1) try to identify improved fuel cell electrocatalysts by using density functional theory, and (2) try to identify improved fuel cell reactor configurations and materials by using computational fluid dynamics.  By performing computational studies, the intention is to identify materials, reactor configurations, and operating procedures that give a sufficiently promising performance in order to warrant subsequent experimental investigations in the laboratory.

摘要 - 直接碳氢燃料电池燃料电池将燃料的化学能转化为电能。  从理论上讲，它们可以比传统发电厂以更高的能源效率做到这一点。  如果使用更少的燃料来产生相同量的电能，那么向大气中排放的二氧化碳就会更少。  据推测，这将减少全球变暖和气候变化。  理论上的考虑表明，使用目前正在开发的氢燃料电池无法实现这一期望。  同一分析表明，直接碳氢燃料电池比氢燃料电池更节能、更环保。  通过这项技术，碳氢化合物燃料在燃料电池的电化学反应中直接消耗，而无需事先转化为氢气、甲醇或任何其他物质。  它有几个优点。  它消除了对用于生产氢气的燃料处理器的需要。  吸热蒸汽重整带来的资金成本（占总成本的30%）和效率损失（燃料能量的25%）都被消除。  此外，与氢燃料电池相比，直接碳氢燃料电池因熵变（燃料能量的12%）引起的效率损失更小。  不幸的是，直接碳氢燃料电池有一个缺点。  它们的电流密度较小，这意味着它们需要大型反应器。  该项目的目标是通过进行计算研究来了解和改进直接碳氢燃料电池的运行。  具体来说，该项目将（1）尝试使用密度泛函理论来识别改进的燃料电池电催化剂，以及（2）尝试使用计算流体动力学来识别改进的燃料电池反应器配置和材料。  通过进行计算研究，目的是确定材料、反应器配置和操作程序，以提供足够有前景的性能，以保证随后在实验室进行的实验研究。