Towards tomorrow's catalysts

摘要

The ability to predict and modify the rate-determining steps in chemical reactions would be a boon in designing better catalysts. Technical innovations in computer simulations bring that goal closer. Chemical conversions driven by catalysts are essential to modem society. But we must do better: sustaining industrial and economic growth, while protecting the environment, will necessitate developing more efficient processes. In particular, there is a pressing need for new solid catalysts for mixed-phase, or heterogeneous, reactions. Such reactions tend to involve large volumes, and they are the basis of, for example, more efficient ways of reducing plant and automotive emissions, and of producing cleaner fuels such as hydrogen or methanol.