You are walking along a busy traffic-filled street and the cars are passing by as they always have done. However, all does not seem right. The air that you are breathing is not filled with the bitter choking smell of exhaust fumes. There is no engine noise coming from the vehicles. How can this be? The answer is that the vehicles are all powered by fuel cells. Once confined to the realms of science fiction, the full commercialization of fuel cells could be just around the corner. Computational chemistry techniques, in particular molecular modeling and simulation, are being used to understand and refine the science driving this quiet, green revolution.Fuel cells were invented in 1839 by Sir William Grove, a Welsh judge and gentleman scientist, as a result of his experiments on the electrolysis of water. To put it simply, fuel cells are electrochemical devices that take hydrogen gas from fuel, combine it with oxygen from the air, and generate electricity and heat, with water as the only by-product.

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DOI: 10.1016/S1369-7021(02)05534-7