About CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of density : functional theory computation and Ab initio atomistic thermodynamics

Tao Wang

doi:10.18453/rosdok_id00001590

Tao Wang

About CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of density : functional theory computation and Ab initio atomistic thermodynamics

Universität Rostock, 2015

https://doi.org/10.18453/rosdok_id00001590

Abstract: This thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states are coverage dependent. For the Mo2C catalysts, the stabilities and compositions of the surfaces are found to be highly dependent on the carburization conditions. Such differences in surface structures result in their distinct CO and H2 activation activities.

Dissertation Freier Zugang

Titel:

About CO and H2 activation mechanisms on Fe and Mo2C catalysts on the basis of density: functional theory computation and Ab initio atomistic thermodynamics

Beteiligte Personen:

Tao Wang[VerfasserIn]
	1075022177
Haijun Jiao , Prof. Dr.[AkademischeR BetreuerIn]
	Universität Rostock, Leibniz-Institut für Katalyse
Ralf Ludwig , Prof. Dr.[AkademischeR BetreuerIn]
	136437524
	Universität Rostock, Institut für Chemie

Beteiligte Körperschaften:

Universität Rostock, Mathematisch-Naturwissenschaftliche Fakultät[Grad-verleihende Institution]
	2147083-2

Zusammenfassung:

This thesis mainly focuses on theoretical investigations of CO and H2 activation on the surfaces of iron and molybdenum carbide (Mo2C) catalysts, which have been used in Fischer-Tropsch synthesis and alcohol synthesis. On the iron surfaces, H2 adsorption is dissociative while CO adsorption states are coverage dependent. For the Mo2C catalysts, the stabilities and compositions of the surfaces are found to be highly dependent on the carburization conditions. Such differences in surface structures result in their distinct CO and H2 activation activities. [Englisch]

Dokumenttyp:

Dissertation

Einrichtung:

Mathematisch-Naturwissenschaftliche Fakultät

Sprache:

Englisch

Sachgruppe der DNB:

540 Chemie

Veröffentlichung /
Entstehung:

Rostock

Rostock: Universität Rostock

2015