2020
This report advocates a hybrid semi-empirical approach using the unity bond index-quadratic exponential potential method coupled with Brønsted-Evans-Polanyi relationships (UBI-QEP+BEP) to rapidly acquire energetics for transition metal surface reactions. Reasonable accuracy has been achieved by adopting DFT values as a benchmark across the most close-packed metal surfaces. This required an improved UBI-QEP method. BEP relationships are used to correlate activation energies with reaction heats. In a steam-methane-reforming case study, the strategy displayed an acceptable accuracy with respect to DFT computations and experimental measurements. A LHHW model was built that achieved good predictions with a single fitting parameter.
