Molecular catalysis has revealed that the macroscopic phenomena observed in experiments are caused by the emergent behavior of very small particles guided by the laws of quantum mechanics. Remarkably, these quantum effects are propagated over roughly ten orders of magnitude, at which point their behavior is considered to be classic. Within this work, we will elaborate on the connection between the smallest quantum scale and the larger macroscopic scale, providing a theoretical framework on which many kinetic studies in heterogeneous catalysis are based.
The concept of the elementary reaction step is introduced and used as the fundamental building block of more complex reaction mechanisms. The rate expression for the elementary reaction step is derived from first principles on the basis of statistical thermodynamics. Using this theory, analytic expressions can be derived that describe the kinetics of many catalytic processes leading to a more detailed understanding of heterogeneous catalysis and its underlying reaction mechanism.
After establishing the necessary mathematical and chemical foundation, the field of microkinetic modeling is introduced, enabling the student to construct chemokinetic networks of complex reactions. Using state-of-the-art computational software, the student is able to calculate the activity and selectivity of catalytic systems and identify the most critical paths in the overall network.
This book contains plenty of self-study exercises to reinforce learning and develop subject knowledge and skills. Solutions to these exercises are provided in the book, as well, further helping the students mastering the learning goals.
Quantum chemistry is the branch of physical chemistry that describes the quantum-mechanical behavior of chemical systems. One of the central goals of quantum chemistry is to understand the electronic structure of a chemical system, which can be found by solving the Schrödinger equation. Solving this equation is already daunting for very simple systems and computational procedures are employed.
The aim of this book is to explain the reader the fundamental principles behind performing electronic structure calculations with a strong emphasis on understanding what ingredients make up a quantum chemical program. The goal of the book is that the reader should be fully equipped to build their own, albeit simple, quantum chemical software.
The book revisits the core concepts of quantum mechanics and solves the Schrödinger equation for the hydrogen-like system. Both Hartree-Fock (HF) as well as Density Functional Theory (DFT) are introduced. The methods are derived and the computational procedure behind calculations employing these methods are explained in great detail.
Plenty of self-study exercises including workouts are provided to assist the reader in mastering the topics.