Non-polluting fuels, such as hydrogen, are widely considered to be a promising way to decrease the environmental problems caused by the burning of fossil fuels. Finding materials that can help us to generate these “clean” fuels is a difficult and time-consuming process. Computer simulation technology is the most important tool in this area, because it helps scientists to understand existing materials and can also help them to design new types of materials. In this article, we explain how certain materials can help us to produce hydrogen, a clean fuel, from water, and we also describe how computer simulation technology can offer a route for the discovery of new efficient materials.
H2 activation by hydrogenase-inspired NiFe catalyst using frustrated Lewis pair: effect of buffer and halide ion in the heterolytic H–H bond cleavage