Unit THEORETICAL APPROACHES TO MATERIALS FOR ENERGY AND SUSTAINABILITY
- Course
- Chemical sciences
- Study-unit Code
- A002022
- Curriculum
- Energy and sustainability
- Teacher
- Filippo De Angelis
- Teachers
-
- Filippo De Angelis
- Enrico Ronca
- Hours
- 83 ore - Filippo De Angelis
- 15 ore - Enrico Ronca
- CFU
- 7
- Course Regulation
- Coorte 2023
- Offered
- 2023/24
- Learning activities
- Caratterizzante
- Area
- Discipline chimiche inorganiche e chimico-fisiche
- Academic discipline
- CHIM/03
- Type of study-unit
- Obbligatorio (Required)
- Type of learning activities
- Attività formativa monodisciplinare
- Language of instruction
- English
- Contents
- • State of the art and strategic topics in international research in catalysis and energy.
• Introduction to the computational modelling approach to the study of inorganic molecules and materials for catalytic and energy applications.
• Fundamentals and implementation of methods based on electronic density functional theory (DFT).
• Calculation of the geometry and electronic structure of molecules and solids.
• Simulation of spectroscopic properties.
• Use of the main molecular and solid-state program packages.
• Visualization and interpretation of results using advanced graphic software. - Reference texts
- Slide delle lezioni forniti dal docente e appunti usati per l’effettuazione delle esercitazioni
I testi di riferimento sono:
F. Jensen, Introduction to Computational Chemistry, Wiley, 1999.
R. Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, Wiley, 1989. ISBN: 978-0-471-18710-3
R. G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press. - Educational objectives
- The course is intended as a deepening and synthesis of the training paths of quantum chemistry and inorganic solid state for catalysis and energy.
• The course aims to provide the students an introduction to the use of computer and simulation tools and advanced theories for solving problems of practical interest in the fields of catalysis and energy.
• The main objective is to show how simulation and computational methods addressed in the course allow the modelling of molecules and materials of interest in catalysis and energy applications be means of the use of widely used computational programs.
• There is also a predictive objective with respect to new processes or materials, where computation and simulation can provide an alternative or complementarity investigations with respect to experimental measurements.
• A side objective of the course is also to become familiar with high end computing environments and computers, both in terms of operating system, size and power.
• The main developed skills acquired during the course will be:
• - be able to critically address problems of catalytic and energy interest through a computational approach as an important basic and applied research approach;
• - acquire the theoretical basis and be familiar with the limitations of widespread computational methods in computational chemistry and materials science;
• - learn the basic use of computational programs (ADF, Gaussian and Quantum Espresso) for the study of molecular and condensed phase systems.
• - critically evaluate computational results obtained in relation to experimental information on the system of interest;
• - being able to predict the structural, reactive and electronic properties of new molecules and materials for catalysis and energy computer designed. - Prerequisites
- To be able to approach the course in an optimal way, the student must possess the basics of quantum chemistry, inorganic chemistry, solid state chemistry, as well as the fundamentals of catalysis and energy chemistry.
- Teaching methods
- The course is organized in a series of face-to-face lectures combined with practical computer exercises on strategic topics inspired by international research in catalysis and energy. The exercises will take place at the Hybrid/Organic Photovoltaic Computational Laboratory of Perugia.
- Learning verification modality
- Preparation and critical discussion of an autonomous research project based on the topics covered in the lecture series.
For information on support services for disabled students and other issues please visit http://www.unipg.it/disabilita-e-dsa - Extended program
- • State of the art and strategic topics in international research in catalysis and energy:
• - inorganic semiconductors for photovoltaics.
• - materials and processes for new generation photovoltaics.
• - catalytic water splitting and catalytic hydrogen production.
• Fundamentals and implementation of methods based on the density functional theory (DFT).
• - Electronic density and molecular orbitals.
• - Kohn-Sham equations and exchange-correlation functionals.
• - Electronic structure of molecules and solids; band structure.
• - Computational details: Basis set, numerical accuracy, relativistic effects, solvent effects.
• - ab initio molecular dynamics.
• Introduction to the computational and modelling approach to the study of inorganic molecules and materials for catalytic and energy applications.
• - Spectroscopic properties, excited-states and electrical conductivity.
• - Transition state theory and Marcus theory of electron transfer.
• - Evaluable properties, modelling complexity and their accuracy.
•
• Calculation of the geometry and electronic structure of molecules and solids.
• - Definition of potential energy surface and optimization of geometries for molecules and inorganic solids.
• - Calculation of vibrational frequencies and normal mode analysis; identification of transition states and equilibrium structures.
• - Molecular dynamics and calculation of thermodynamic properties.
• Simulation of spectroscopic properties.
• - Simulation of NMR, EPR, Uv-vis, IR and Raman spectra of molecules and solids.
• Use of the main molecular and solid-state simulation software.
• - Construction of input files for widely used program packages (ADF, Gaussian, Quantum Espresso).
• - Computational set-up optimization (memory requirements, CPU, disk space, execution time, etc.).
• - Reading of output files and interpretation of results.
• Visualization and interpretation of results using advanced graphic software.
• - 3D structure visualization of molecules and solids (molden, Avogadro, ADFView, molekel, VMD).
• - Visualization of molecular orbitals and electronic densities (molden, Avogadro, ADFView, molekel, VMD).
• - Numerical results visualization and data interpolation (gnuplot, math, xmgr, excell, origin). - Obiettivi Agenda 2030 per lo sviluppo sostenibile
- Solar cells, seimconductors, optoelectronic devices, batteries