Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

Baishya Subhi; Deka Ramesh Ch

首页> 外文期刊>RSC Advances >Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

【24h】

Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

机译：FAUJASITE的活动支持金单体朝向水煤气变换反应：混合密度泛函理论/分子力学方法

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The activity of faujasite supported neutral and cationic gold monomer towards water gas shift reaction has been investigated with the hybrid density functional method. Our calculations indicate that CO adsorption on Aun/FAU (n = 0, + 1 and + 3) in the presence of pre-adsorbed H2O presents a favorable configuration for studying the water gas shift reaction. Occurrence of high barrier in dissociation of water and the endothermicity of the overall reaction observed in the cationic systems will diminish their activity towards water-gas shift reaction. The rate limiting step in Au+/FAU is the formation of a carboxyl intermediate. On the other hand, comparatively lower barriers and exothermicity of the reaction in Au-0/FAU indicates it to be a better catalyst. The stability of all the species including the transition states with respect to the interacting species indicates no thermal activation in faujasite supported neutral Au monomer.

机译：采用杂化密度函数方法研究了福建岩支撑的中性和阳离子金单体的活性和阳离子金单体。我们的计算表明，在预吸附的H 2 O存在下AUN / FAU（n = 0，+ 1和+ 3）上的CO吸附呈现了用于研究水煤气变换反应的有利结构。在阳离子系统中解离水中解离的高屏障的发生以及在阳离子系统中观察到的整体反应的吸收将使它们对水 - 气体变换反应的活性缩短。 Au + / FAU的速率限制步骤是形成羧基中间体。另一方面，AU-0 / FAU中反应的相对较低的障碍和放热表明它是更好的催化剂。包括过渡态相对于相互作用物种的所有物种的稳定性表明FAUJasite支持中性Au单体中没有热激活。

著录项

来源
《RSC Advances》 |2015年第96期|共10页
作者
Baishya Subhi; Deka Ramesh Ch;
展开▼
作者单位

Tezpur Univ Dept Chem Sci Napaam 784028 Assam India;

Tezpur Univ Dept Chem Sci Napaam 784028 Assam India;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类化学;
关键词

相似文献

外文文献
中文文献
专利

1. Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach [J] . Baishya Subhi, Deka Ramesh Ch RSC Advances . 2015,第96期

机译：FAUJASITE的活动支持金单体朝向水煤气变换反应：混合密度泛函理论/分子力学方法
2. A Density Functional Theory Study of the Water-Gas Shift Reaction Promoted by Neutral, Anionic, and Cationic Gold Dimers [J] . Yingying Wang, Dongju Zhang, Rongxiu Zhu The journal of physical chemistry, C. Nanomaterials and interfaces . 2009,第15期

机译：中性，阴离子和阳离子金二聚体促进水煤气变换反应的密度泛函理论研究
3. Ce-Pr mixed oxides as active supports for Water-gas Shift reaction: Experimental and density functional theory characterization [J] . Eduardo Poggio-Fraccari, Beatriz Irigoyen, Graciela Baronetti Applied Catalysis, A. General: An International Journal Devoted to Catalytic Science and Its Applications . 2014,第Null期

机译：Ce-Pr混合氧化物作为水煤气变换反应的活性载体：实验和密度泛函理论表征
4. Adaptive Hybridization of Density-Functional Theory and Molecular Dynamics:Reaction of Pressurized Water Molecule Trapped in Between Nano-Structured Diamond and Silicon [C] . Shuji Ogata, Yuya Abe, Ryo Kobayashi Materials Research Society Symposium . 2008

机译：密度函数理论和分子动力学的自适应杂交：纳米结构金刚石和硅中捕获的加压水分子的反应
5. Activity and stability of nanostructured gold-cerium oxide catalysts for the water-gas shift reaction. [D] . Fu, Qi. 2004

机译：纳米结构金铈氧化物催化剂在水煤气变换反应中的活性和稳定性。
6. A molecular density functional theory approach to electron transfer reactions [O] . Guillaume Jeanmairet, Benjamin Rotenberg, Maximilien Levesque, 2019

机译：电子转移反应的分子密度泛函理论方法
7. Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory [O] . Masahiro Higashi, Donald G. Truhlar 2008

机译：结合静电嵌入式多组分分子力学和分子力学方法：应用于混合密度泛函理论的水溶液化学反应分子动力学模拟

Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

摘要

著录项

相似文献

相关主题

期刊订阅