Computational investigation of auto-thermal reforming process of diesel for production of hydrogen for PEM fuel cell applications

Hydrogen for the use in electrochemical fuel cells (FCs) can be obtained from diesel's sourced energy. A small scale process of the catalytic auto-thermal reforming (ATR) with the operational water-gas shift (WGS) for the production of hydrogen with suitable purity grade as a resource in the high temperature polymer membrane redox FCs (HT-PEMFCs) for auxiliary power systems was proposed. The reactors for hydrocarbon ATR dehydrogenation reactions, WGS processor serial treatment and downstream were designed. Technology was simulated using Aspen Plus software. Gibbs minimization was applied to validate the product compound composition for both units' yields, modelling was analysed, and the heat at the ATR device fluid inlet, the potential of pressure, feed, the influence of the oxygen to carbon (C) amount ratio, and the steam to total indicated C equivalent were investigated. one dimensional models were used for ATR/WGS. The first was considered as a plug flow, while the latter as packed-bed vessel. Particular kinetic parameters were estimated from literature; other functional conditions were specified. Combined sequential results, assessed from calculations, allow for a successful engineered construction, operation and intensification of ATR, which requires a good physical understanding, but also control of thermodynamic equilibria, transport phenomena and mechanistic chemical rates.