There is an acute shortage of energy facing the world. The existing reserves of petroleum are depleting and newer reserves are often in the deep sea or have high pressure and temperature conditions which make their exploitation unviable. The challenge facing the scientific community is to find alternative fuels to offset the demand to supply gap of conventional sources of energy like petroleum. Among various techniques used, Density Functional Theory (DFT) is a technique that is promising in the quest for alternative fuels. This paper discusses the various alternative fuels that have been studied using DFT and tries to generalise the findings of this technique over a broad spectrum of possible alternative fuels. It also suggests newer horizons that can be explored using this technique.