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Molecular Simulations Applied to Adsorption on and Reaction with Carbon

Molecular Simulations Applied to Adsorption on and Reaction with Carbon [Pg.93]

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. [Pg.93]

Carbon Materials for Catalysis, Edited by Philippe Serp and Josd Luis Figueiredo Copyright 2009 John Wiley Sons, Inc. [Pg.93]




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3, molecular adsorption

Adsorption and reaction

Adsorption carbonate

Adsorption on carbon

Adsorption reaction

Carbon adsorption

Carbon adsorptive

Carbonate reactions with

Molecular simulations

Molecularity reactions and

REACTION SIMULATION

Reaction molecular

Reaction with carbon

With adsorption

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