화학공학소재연구정보센터
Computers & Chemical Engineering, Vol.32, No.7, 1625-1634, 2008
Systematic generation of thermochemical cycles for water splitting
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., 2H(2)O = 2H(2) + O-2. 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. (C) 2007 Elsevier Ltd. All rights reserved.