CATALYTIC PROCESS MODELLING

Chimica CATALYTIC PROCESS MODELLING

0522300050
DEPARTMENT OF CHEMISTRY AND BIOLOGY "ADOLFO ZAMBELLI"
EQF7
CHEMISTRY
2022/2023

YEAR OF COURSE 2
YEAR OF DIDACTIC SYSTEM 2016
SPRING SEMESTER
CFUHOURSACTIVITY
432LESSONS
224EXERCISES
ExamDate
MODELLAZIONE DI PROCESSI CATALITICI01/03/2023 - 12:00
Objectives
KNOWLEDGE AND UNDERSTANDING.THE AIM OF THE COURSE IS TO PROVIDE THE ADVANCED UNDERSTANDING FOR THE CHARACTERIZATION AT MOLECULAR LEVEL OF INDUSTRIALLY OF INTEREST REACTION MECHANISMS. THE RATIONALIZATION OF THE MAIN EFFECTS (STERIC AND ELECTRONIC) ON THE CATALYSTS PERFORMANCE ALLOWS TO KNOW THE RELATIONSHIP BETWEEN STRUCTURE AND BEHAVIOR OF THE CATALYSTS AND TO DESIGN NEW CATALYSTS WITH DESIRED PERFORMANCE. THE MAIN INSTRUMENT OF THIS CHARACTERIZATION WILL BE THE COMPUTATIONAL CHEMISTRY. APPLYING KNOWLEDGE AND UNDERSTANDINGTHE STUDENTS WILL APPLY THE ACQUIRED KNOWLEDGE TO STUDY THE REACTION MECHANISMS, REACTION PROFILES, INTERMEDIATES AND TRANSITION STATES, AND SELECTIVITY IN HOMOGENEOUS OR HETEROGENEOUS CATALYTIC SYSTEMS.MAKING JUDGMENTS. THE STUDENT WILL BE ABLE TO CRITICALLY DISCUSS THE VALIDITY OF THE RESULTS OBTAINED IN DISCUSSIONS PROMOTED BY THE TEACHERCOMMUNICATION SKILLS. THE COURSE WILL ENABLE STUDENTS TO ACQUIRE THE APPROPRIATE TERMINOLOGY TO DESCRIBE THE COMPUTATIONAL ANALYSIS OF THE CATALYTIC REACTIONS, ALSO BY READING PAPERS AND REVIEWS WILL
Prerequisites
IT IS INTENDED THAT THE COURSE BE USEFUL TO CHEMIST WITH BACKGROUND IN CATALYSIS AND BASIC KNOWLEDGE OF QUANTUM CHEMISTRY.
Contents
REVISION OF THE CONCEPTS OF CATALISIS, OF REACTION MECHANISMS, AND OF ITS DECOMPOSITION INTO A SERIES OF ELEMENTARY STEPS. (8 HOURS)

INTRODUCTION TO THE CONPCETS OD POTENTIAL ENERGY SURFACE, AND OF THE QUANTUM MECHANICAL METHODS TYPICALLY USED FOR THE MODELING OF CHEMICAL REACTIVITY.( 12 HOURS)

TECHNIQUES USED FOR THE LOCALIZATION OF INTERMEDIATES AND TRANSITION STATES CHARACTERIZING A REACTION MECHANISM. TECHNIQUES USED IN THE ACCURATE EVALUATION OF THE ENERGY OF INTERMEDIATES AND TRANSITION STATES CHARACTERIZING A REACTION MECHANISM. (8 HOURS)

DIFFERENCES IN THE MODELING OF HOMOGENEOUS AND HETEROGENEOUS CATALYTIC SYSTEMS. BUILDING MODELS CAPABLE TO CORRELATE STRUCTURAL PROEPRTIES OF THE CATALYTIC SYSTEM TO THE EXPERIMENTAL BEHAVIOR. (12 HOURS)

APPLICATION OF THESE CONCEPTS THROUGH EXAMPLES OF REACTION MECHANISMS IN A SERIES OF PROCESSES HAVING INDUSTRIAL RELEVANCE. (8 HOURS)

Teaching Methods
THE COURSE OF OVERALL 48 HOURS (6 CFU) IS ORGANIZED IN 32 HOURS OF LECTURES IN THE CLASSROOM AND 18 HOURS OF HAND ON TUTORIALS. THE LECTURES ARE SUPPORTED BY POWER POINT PROJECTIONS WHOSE FILES WILL BE AVAILABLE TO THE STUDENTS. THE TUTORIAL WILL BE A CASE STUDY WHERE THE STUDENTS WILL LEARN TO CHARACTERIZE A SIMPLE REACTION PROFILE.
Verification of learning
MULTIPLE ANSWERS TEST (15 QUESTIONS WITH 2 POINTS FOR THE CORRECT ANSWER AND -1/3 POINTS FOR THE WRONG ONE) THE SUM GIVES THE FINAL EVALUATION IN 30TH (ROUNDING TO THE CLOSEST INTEGER).
Texts
CATALYSIS: FROM PRINCIPLES TO APPLICATIONS BY M. BELLER, A. RENKEN, R. A. VAN SANTEN, WILEY EDITOR.
ESSENTIALS OF COMPUTATIONAL CHEMISTRY BY C. J. CRAMER, WILEY EDITOR.
  BETA VERSION Data source ESSE3 [Ultima Sincronizzazione: 2023-01-23]