Heterogenní katalýza hraje významnou roli pro zvy¹ování efektivity rùzných procesù. Vysokou katalytickou aktivitu vykazují oxidy ceru patøící k tzv. reducibilním oxidùm, je¾ snadno uvolòují èi (zpìtnì) pøijímají atomy kyslíku prostøednictvím procesù redukce a oxidace. Zámìrem pøedlo¾ené práce je vypoèítat pásové struktury a øezy plochami konstantní energie objemových a povrchových systémù oxidu ceru pomocí kvantovì-mechanické "ab initio"metody Teorie hustotního funkcionálu. Numerické simulace jsou provádìny pomocí programového balíèku Quantum ESPRESSO za u¾ití metod rovinných vln a pseudopotenciálu. Silná korelace elektronù v pøípadì atomù ceru je modelována pøidáním Hubbardova U-èlenu. Hlavní dùraz je kladen na mo¾nost porovnávání teoretických výsledkù s tìmi získanými pomocí experimentální metody úhlovì-rozli¹ené fotoelektronové spektroskopie umo¾òující pøímý zisk jak pásových struktur, tak øezù plochami konstantní energie zkoumaného materiálu. Porovnání pomù¾e jak poznat mo¾nosti a mo¾né hranice zmínìné experimentální metody, tak i roz¹íøit její teoretické zázemí vedoucí k prohloubení znalostí materiálù perspektivních pro katalýzu. Klíèová slova: Teorie hustotního funkcionálu, Hubbardùv U-èlen, pásová struktura, plocha konstantní energie, Brillouinova zóna 1

This investigation identifies how CAD models of typical automotive body assemblies could be defined to allow a continuous optimisation of the number of iterations required for the final design and the number of variants on the basis of Parametric Associative Design (PAD) and how methodologies for the development of surfaces, parts and assemblies of the automotive body can be represented and structured for a multiple re-use in a collaborative environment of concept phase of a Product Evolution (Formation) Process (PEP). The standardisation of optimised processes and methodologies and the enhanced interaction between all parties involved in product development could lead to improve product quality and reduce development time and hence expenses. The fundamental principles of PAD, the particular methodologies used in automotive body design and the principles of methodical development and design in general are investigated. The role which automotive body engineers play throughout the activities of the PEP is also investigated. The distribution of design work in concept teams of automotive body development and important methodologies for the design of prismatic profile areas is critically analysed. To address the role and distribution of work, 25 group work projects were carried out in cooperation with the automotive industry. Large assemblies of the automotive bodies were developed. The requirements for distributed design work have been identified and improved. The results of the investigation point towards a file based, well structured administration of a concept design, with a zone based approach. The investigation was extended to the process chain of sections, which are used for development of surfaces, parts and assemblies. Important methods were developed, optimised and validated with regard to an update safe re-use of 3D zone based CAD models instead of 2D sections. The thesis presents a thorough description of the research undertaken, details the experimental results and provides a comprehensive analysis of them. Finally it proposes a unique methodology to a zone based approach with a clearly defined process chain of sections for an update-safe re-use of design models.