Quantum mechanical studies of interactions in model catalytic surfaces

TL;DRAbstract

<p>Bond making and breaking are important to heterogenous catalysis. The strength and coordination of the chemisorption bond between the surface and the adsorbate are central to surface chemical processes. Yet state-of-the-art density functional theory (DFT) methods using computationally advantageous non-hybrid exchange-correlation functionals have been shown to break down at a qualitative level in predicting these aspects of chemisorption. The class of systems for which this shortcoming is highlighted is the seemingly unexceptional chemisorption of CO on transition metals. These shortcomings inhibit use of DFT as a predictive modeling tool. In this thesis, a simple post-DFT treatment is developed and tested on a representative variety of transition metal surfaces. The success of this simple extrapolation procedure is measured against experimental data and is shown to reproduce observed site preferences. Being able to mirror experimental details of chemisorption is not the only u

Chat with Paper

AI Agents for this Paper