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Rational Design of Copper-based Nano...

Yang, Yixiong.

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Rational Design of Copper-based Nanocatalysts for the Production of Methanol.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Rational Design of Copper-based Nanocatalysts for the Production of Methanol./
Author:	Yang, Yixiong.
Description:	149 p.
Notes:	Source: Dissertation Abstracts International, Volume: 75-01(E), Section: B.
Contained By:	Dissertation Abstracts International75-01B(E).
Subject:	Chemistry, General. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3595063
ISBN:	9781303399688

Rational Design of Copper-based Nanocatalysts for the Production of Methanol.
Yang, Yixiong.

Rational Design of Copper-based Nanocatalysts for the Production of Methanol. - 149 p.

Source: Dissertation Abstracts International, Volume: 75-01(E), Section: B.

Thesis (Ph.D.)--State University of New York at Stony Brook, 2013.

The synthesis of methanol (CH3OH) from CO 2 hydrogenation (CO2+3H2=CH3OH+H 2O) has attracted considerable attention recently due to its industrial and environmental significance. It is a promising way to convert CO2 , a greenhouse gas, into a renewable liquid fuel, CH3OH. Commercially, the reaction is conducted over a Cu-ZnO/Al2O3 catalyst under high temperature (220-240°C) and high pressure (50-100 bar) conditions, but the conversion is limited to &sim;20%. In this work, a combined theoretical and experimental study was carried out in order to derive general principles to improve the performance of Cu-based catalysts.

ISBN: 9781303399688Subjects--Topical Terms:

1021807
Chemistry, General.

Rational Design of Copper-based Nanocatalysts for the Production of Methanol.
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020 $a 9781303399688
035 $a (MiAaPQ)AAI3595063
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040 $a MiAaPQ $c MiAaPQ
100 1 $a Yang, Yixiong. $3 2096163
245 1 0 $a Rational Design of Copper-based Nanocatalysts for the Production of Methanol.
300 $a 149 p.
500 $a Source: Dissertation Abstracts International, Volume: 75-01(E), Section: B.
500 $a Advisers: Michael G. White; Ping Liu.
502 $a Thesis (Ph.D.)--State University of New York at Stony Brook, 2013.
520 $a The synthesis of methanol (CH3OH) from CO 2 hydrogenation (CO2+3H2=CH3OH+H 2O) has attracted considerable attention recently due to its industrial and environmental significance. It is a promising way to convert CO2 , a greenhouse gas, into a renewable liquid fuel, CH3OH. Commercially, the reaction is conducted over a Cu-ZnO/Al2O3 catalyst under high temperature (220-240°C) and high pressure (50-100 bar) conditions, but the conversion is limited to &sim;20%. In this work, a combined theoretical and experimental study was carried out in order to derive general principles to improve the performance of Cu-based catalysts.
520 $a Density Functional Theory (DFT) calculations were carried out to elucidate the reaction mechanism of CO2 hydrogenation on the Cu(111) surface and an unsupported Cu nanoparticle (NP). The dominant reaction pathway and key intermediates were identified. The effect of Cu NP size on the catalytic activity was revealed.
520 $a The promotion effect by a second metal dopant towards the activity of Cu-based catalysts was also investigated. A NiCu catalyst was found to be the most promising one after screening of a series of bimetallic systems. Two descriptors were proposed to predict the catalytic activity by DFT-based Kinetic Monte Carlo (KMC) simulations.
520 $a Inverse catalysts were used as model systems to study the role of the metal oxide supports towards the activity of the catalysts. Metal oxides were deposited on Cu(111) to model the oxide-Cu interface. Both small metal oxide clusters and metaloxide chain structures were included to elucidate the size effect of the metal oxide towards the promotion of methanol synthesis reaction. Ti3O6/Cu(111) shows the best activity since it can promote methanol production from two different pathways.
520 $a The electronic interaction between the metal-oxide and Cu(111) was also probed experimentally using Two-photon photoemission spectroscopy (2PPE). Inverse catalysts were prepared by depositing size-selected metal oxide nanoclusters on Cu(111). The charge transfer direction and magnitude between the metal oxide clusters and Cu(111) was elucidated by a combination of DFT calculations and work function measurement from 2PPE experiments.
590 $a School code: 0771.
650 4 $a Chemistry, General. $3 1021807
650 4 $a Chemistry, Organic. $3 516206
650 4 $a Chemistry, Inorganic. $3 517253
690 $a 0485
690 $a 0490
690 $a 0488
710 2 $a State University of New York at Stony Brook. $b Chemistry. $3 2094227
773 0 $t Dissertation Abstracts International $g 75-01B(E).
790 $a 0771
791 $a Ph.D.
792 $a 2013
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3595063