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Nowadays, proton exchange membrane (PEM) fuel cell is widely seen as a promising energy conversion device especially for transportation application scenario because of its high efficiency, low operation temperature and nearly-zero road emission. Extensive modeling work have been done based on different dimensions during the past decades, including one-dimensional (1D), two-dimensional (2D), three-dimensional (3D) and intermediate combinations in between (e.g. “1+1D”). 1D model benefits from a rationally-chosen set of assumptions to obtain excellent calculation efficiency, yet at the cost of accuracy to some extent. In contrast, 3D model has great advantage over 1D model on acquiring more comprehensive information inside the fuel cell. For macro-scale modeling work, one compromise aiming to realize both acceptable computation speed and reasonable reflection of cell operation state is to simplify the membrane electrode assembly (MEA).

Proton exchange membrane fuel cell (PEMFC) provides a promising future low carbon automotive powertrain solution. The catalyst layer (CL) is its core component which directly influences the output performance. PEMFC performance can be greatly improved by the effective optimization of CL composition. This work demonstrates a deep optimization of CL composition for improving the PEMFC performance, including the platinum (Pt) loading, Pt percentage of carbon-supported Pt and ionomer to carbon ratio of the anode and the cathode,. The simulation results by a PEMFC three-dimensional (3D) computation fluid dynamics (CFD) model coupled with the CL agglomerate model is used to train the artificial neural network (ANN) which can efficiently predict the current density under different CL composition. Squared correlation coefficient (R-square) and mean percentage error in the training set and validation set are 0.9867, 0.2635% and 0.9543, 1.1275%, respectively.