Water and Methane Dissociation on Nickel Surfaces and Nanoclusters

Seenivasan, H. (2016) Water and Methane Dissociation on Nickel Surfaces and Nanoclusters. PhD thesis, Indian Institute of Science Education and Research Kolkata.

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Abstract

The present work studied water adsorption and dissociation on low-index nickel surfaces using DFT and semi-classical methods. Using a relatively simple model, a qualitative picture of the lattice effect on water dissociation was presented in this study. To improve upon the results and understand the mode-selectivity in this reaction, reaction path Hamiltonian (RPH) approach is employed. This model is limited to only predict the efficacies of stretching frequencies and hence could not give correct values for the efficacy of the bending modes. It suggests that the inclusion of non-adiabatic coupling is important of understand mode-selectivity completely. Our studies demonstrated that inclusion of surface temperature effect is important when gas-surface reactions are modeled. Usage of RPH and ‘sudden’ model for surface temperature will be helpful in understanding the reactivity qualitatively on large number of surfaces. From these studies, it is clear that understanding and prediction of mode-selectivity and bond-specificity is important when studying molecules on metal surfaces. This can be very useful in controlling the product specification and yield. With increasing computing facilities and faster algorithms, these types of studies can possibly be extended to larger molecules in the future. If happens, it will be a beginning of new era in the field of reaction dynamics.

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