The hydrogen economy has received tremendous attention in the past several years due to the high hopes in its ability to avoid some of the negative effects of the hydrocarbon fuels while providing a high energy density by weight in various applications. In the middle of all the interest in fuel cells, hydrogen storage and other exciting new and quickly developing areas, attention should  also be devoted to the needs and opportunities of today's hydrogen economy, a large and growing industry on its own with such industrially significant application areas as ammonia production and fuel cracking. Steam reforming, the most common method of manufacturing hydrogen is a well established, mature technology; however, there are still significant challenges remaining in the more sustainable and economic operation of the hydrogen plants. Changes in the operating conditions targeting these improvements may lead to increasing demands for the materials of construction and catalysts used in the process. In this presentation, a few examples will show how different computational approaches (ranging from density functional calculations to thermodynamic and mechanical modeling) contribute to the systematic effort of a more sustainable and economic production of hydrogen in the present and future.

Computational approaches for today's hydrogen economy

243rd National Meeting (2012)

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