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Chemical Sensors: Simulation and Modeling Volume 3: Solid-State Devices by Ghenadii Korotcenkov

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CHAPTER 1

MOLECULAR MODELING

APPLICATION TO HYDROGEN INTERACTION WITH CARBON-SUPPORTED TRANSITION METAL SYSTEMS

Samir H. Mushrif

Gilles H. Peslherbe

Alejandro D. Rey

1. INTRODUCTION

Carbon can exhibit different types of orbital hybridization, sp, sp2, and sp3, thus giving rise to a variety of carbonaceous structures. The most precious form of carbon, diamond, consists of carbon with sp3-type hybridization, and it is extremely hard due to its strong covalent bonds. A large family of functional carbonaceous materials, particularly those currently being researched for chemical sensor applications, exhibits sp2-type bonding. One of the basic building blocks of these materials, including graphitic carbon, carbon fibers, porous carbons, carbon composites, ...

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