Molecular Simulations Applied to Adsorption on and Reaction with Carbon

Molecular Simulations Applied to Adsorption on and Reaction with Carbon 

In this chapter, the theoretical background and different molecular simulation methods are introduced with stress on electronic structme methods, followed by a comprehensive review of studies on gas-carbon reactions using MS in the last four decades, which include the hydrogen-carbon reactions, carbon reactions with oxygen-containing gases, and metal-carbon interaction. 

Carbon Materials for Catalysis, Edited by Philippe Serp and Josd Luis Figueiredo Copyright 2009 John Wiley Sons, Inc. 

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