Ab-Initio Modelling of Electrochemistry

Ab-Initio Modelling of Electrochemistry is a monograph on the application of quantum computations in modeling electron transfer reactions at catalytic surfaces. The book starts with an introduction on fuel cells, and subsequently presents the elements of computational chemistry derived from the fundamental quantum mechanical equations. The concise derivations and explanations provide the reader with necessary knowledge about quantum calculations to follow the rest of the book without consulting textbooks on computational chemistry. The same approach is adopted to present the theory of electron transfer reactions. A new numerical algorithm is developed that accelerates the calculations and makes studying large system a feasible task. Activation energies for elementary steps in PEM fuel cells, as well as the effect of interactions are computed using programs VOLMER05 and Gaussian. A harmonic model is then used to calculate the pre-exponential factors of elementary steps. Interested readers can freely obtain program VOLMER05 from the author (masoud.aryanpour@gmail.com) to calculate activation energies of electron transfer reactions from quantum calculations performed by Gaussian.