金属促进的In2O3催化剂如何选择CO2化到甲醇的途径?
Linlin Wu1,2, Rui Zou1,2, Shilong Xiong1,2
1Collaborative Innovation Center of Chemical Science & Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300350, China. cjL@tju.edu.cn.
概括
研究人员探索了黄金纳米集群和用于二氧化碳化的氧化催化剂之间的电子相互作用. 一个新的描述符,ICOHP给定min,预测催化剂在将二氧化碳转化为甲醇的性能.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 表面化学 表面化学
背景情况:
- 氧化 (In2O3-x) 是一个有希望的催化剂支持二氧化碳化.
- 了解金属支相互作用对于设计高效的催化剂至关重要.
- 金 (Au) 纳米集群表现出独特的催化性能.
研究的目的:
- 为了研究Au纳米集群和In2O3-x.之间的电子金属支相互作用.
- 为了比较Au/In2O3-x与其他金属促进的In2O3催化剂的性能.
- 确定用于预测二氧化碳化中的催化剂活性的描述符.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 电子结构和粘合的分析.
- 计算集成的水晶轨道重叠群体 (doiICOHPdoi).
主要成果:
- 电子金属支相互作用显著影响催化活性.
- 鉴定了一种描述符,即ICOHP,它来源于吸附的CO2和COOH中最弱的C-O键.
- " "ICOHP 下载成功预测了Au/In2O3-x催化剂的反应路径和活性.
结论:
- Au和In2O3-x之间的电子相互作用是从CO2中合成甲醇的关键.
- 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源: 图片来源:
- 这项工作为开发用于CO2转换的先进催化剂提供了洞察力.
更多相关视频
相关概念视频
Reduction of Alkenes: Catalytic Hydrogenation
13.9K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
13.9K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
3.8K
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
3.8K
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
8.9K
Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
8.9K
Catalysis
30.1K
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
30.1K
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
5.7K
Unlike the easy catalytic hydrogenation of an alkene double bond, hydrogenation of a benzene double bond under similar reaction conditions does not take place easily. For example, in the reduction of stilbene, the benzene ring remains unaffected while the alkene bond gets reduced. Hydrogenation of an alkene double bond is exothermic and a favorable process. In contrast, to hydrogenate the first unsaturated bond of benzene, an energy input is needed; that is, the process is endothermic. This is...
5.7K
Regioselectivity and Stereochemistry of Hydroboration
9.3K
A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn stereochemistry.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn stereochemistry.
9.3K


