表面科学2013-09-05 2:58 AM

Theoretical perspective of alcohol decomposition and synthesis from CO2 hydrogenation

Advances in theoretical methods, in particular density functional theory (DFT), make it possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare with experiment in a meaningful way. The theoretical studies also describe chemical reaction networks and understand variations in catalytic activity from one catalyst to another. Such understanding allows the theoretical optimization for better catalysts. In the current report we discussed the theoretical studies in the past few years on decomposition and synthesis of methanol and ethanol on various catalyst surfaces. The knowledge of reactions including the intermediates and transition states along different reaction pathways together with kinetic modeling was demonstrated. The theoretical studies on alcohol synthesis help gain better understanding of the complex kinetics and the roles that each component of a catalyst plays. In general, moving from mono-functional catalysts to multi-functional catalysts by increasing the complexity offers new opportunities to tune the behavior of a catalyst. A good multi-functional catalyst is not necessary to compromise the binding strong enough to adsorb and dissociate reactants and weak enough to allow the formation of intermediates and removal of products; instead, it may take advantage of each component, which catalyzes different elementary steps depending on its unique activity. The synergy between the different components can enable the multi-functional catalyst a novel activity in catalysis. This is of great importance for rational design of better catalysts for alcohol renewal synthesis and efficient use.

KEYWORDS

SHARE & LIKE

COMMENTS

ABOUT THE AUTHOR

表面科学

0 Following 0 Fans 0 Projects 7 Articles

SIMILAR ARTICLES

Abstract We review basic and advanced concepts needed for the correct analysis of XPS features. We place these concepts on rigorous foundations and ex

Read More

Advances in theoretical methods, in particular density functional theory (DFT), make it possible to describe catalytic reactions at surfaces with the d

Read More

A nanometal is a nanometric metallic structure. A plasmon is a collective excitation of an electron gas. A plasmon polariton is a plasmon coupled to an

Read More

Laser-Induced Breakdown Spectroscopy (LIBS) is a sensitive optical technique capable of fast multi-elemental analysis of solid, gaseous and liquid samp

Read More

Phase coexistence is frequently observed in molecular monolayers and bilayers. The free energy per unit length of phase boundaries in these quasi-two-d

Read More

Recently, III–V materials have been extensively studied as potential candidates for post-Si complementary metal-oxide-semiconductor (CMOS) channel mate

Read More

Historically the interest in the catalytic properties of transition metal carbides (TMC) has been inspired by their “Pt-like” properties in the transfo

Read More