Hydrogen production via modem technologies and without using fossil fuels has been found considerably important recently. Photo-fermentation is introduced as one of the most effective methods without high risk for bio-hydrogen production. In this study, comprehensive modeling and simulation of bio-hydrogen production is carried out through photo-fermentation process. In this way, different applicable models are considered to predict the kinetics of microbial growth. Also, new modified mathematical models are particularly proposed for photo-fermentation to forecast the specific growth rate of microorganisms, substrate consumption and hydrogen production rates. Various combinations of the models are applied and predictions of the models are validated by experimental data related to the growth of Rhodobacter Sphaeroides on malate as the substrate. The combination, entitled as MVA1, is introduced as the best one to predict kinetic factors in photo-fermentation. The presented models can be used as an excellent starting point to accomplish experimental and industrial works. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.