Systematic generation of thermochemical cycles for water splitting |
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Authors: | Ilie Fishtik Ravindra Datta |
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Affiliation: | aFuel Cell Center, Department of Chemical Engineering, Worcester Polytechnic Institute, MA 01609, United States |
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Abstract: | Based on the observation that a thermochemical cycle is tantamount to a reaction route (RR) we employ the well-developed concepts of response reactions (RERs) and direct reaction routes (RRs) to develop an algorithm for a systematic enumeration of thermodynamically feasible thermochemical cycles for water splitting. The input is a set of chemical species along with their thermodynamic characteristics. A unique set of reactions is next generated from a list of species using the formalism of RERs. These are further screened and reduced to a subset of thermodynamically favorable RERs. Alternatively, the reactions may be selected from a separately build database of chemical reactions. The reactions are next assembled into direct RRs (thermochemical cycles), i.e., linear combinations of reactions that produce the desired overall reaction (OR), i.e., 2H2O = 2H2 + O2. Only the direct RRs that satisfy the thermodynamic feasibility condition are further retained. The proposed algorithm is a new powerful tool for automatic generation and screening of thermodynamically feasible thermochemical cycles. |
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Keywords: | Hydrogen production Thermochemical cycles Reaction route theory Chemical reaction thermodynamics |
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