Fundamental roles of ZnO and ZrO2 in the conversion of ethanol to 1,3-butadiene over ZnO-ZrO2/SiO2

被引：16

作者：

Miyazawa, Tomohisa ^{[1
]}

Tanabe, Yusuke ^{[2
,3
]}

Nakamura, Isao ^{[1
]}

Shinke, Yu ^{[2
,3
]}

Hiza, Misao ^{[3
]}

Choe, Yoong-Kee ^{[4
]}

Fujitani, Tadahiro ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Interdisciplinary Res Ctr Catalyt Chem, 1-1-1 Higashi, Tsukuba, Ibaraki 3058565, Japan

[2] Res Assoc High Throughput Design & Dev Adv Funct, 1-1-1 Higashi, Tsukuba, Ibaraki 3058565, Japan

[3] Yokohama Rubber Co Ltd, R&D Ctr, Adv Mat Innovat Team, 2-1 Oiwake, Hiratsuka, Kanagawa 2548601, Japan

[4] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, 1-1-1 Umezono, Tsukuba, Ibaraki 3058568, Japan

来源：

CATALYSIS SCIENCE & TECHNOLOGY | 2020年 / 10卷 / 22期

关键词：

SELECTIVE CATALYTIC CONVERSION; ACID-BASE PROPERTIES; BIO-ETHANOL; BASIS-SETS; BUTADIENE; LEBEDEV; ACETALDEHYDE; TRANSITION; CHEMISTRY; MAGNESIA;

D O I：

10.1039/d0cy01453b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ZnO-ZrO2/SiO2 catalyst is very active and selective for the conversion of ethanol to 1,3-butadiene (ETB). By varying the method of catalyst preparation we found that there is no synergetic interaction between ZnO and ZrO2 functions; that is, they act as independent catalysts. Estimations through density functional theory calculations showed that the rate-determining step of the ETB reaction is dehydration of crotyl alcohol over ZnO, while the rate-determining step with ZrO2 is ethanol dehydrogenation. The ZnO and ZrO2 sites in the ZnO-ZrO2/SiO2 catalyst act in tandem to catalyze different steps of the ETB reaction.

引用

页码：7531 / 7541

页数：11

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