| 项目编号: | 1506770
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| 项目名称: | UNS:Modeling Bulk Composition Dependent Alloy Surface Properties Under Reaction Conditions |
| 作者: | John Kitchin
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| 承担单位: | Carnegie-Mellon University
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| 批准年: | 2014
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| 开始日期: | 2015-09-01
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| 结束日期: | 2018-08-31
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| 资助金额: | USD339096
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| 资助来源: | US-NSF
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| 项目类别: | Standard Grant
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| 国家: | US
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| 语种: | 英语
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| 特色学科分类: | Engineering - Chemical, Bioengineering, Environmental, and Transport Systems
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| 英文关键词: | reaction
; gas-solid catalytic reaction
; 1506770alloy catalyst
; alloy surface
; improved alloy catalyst
; surface composition
; bulk alloy composition
; surface segregation
; surface site distribution function
; alloy catalyst
; important reaction
; surface segregation model
; catalyst
; ag-pd alloy
; active surface site
; actual working condition
; bulk alloy
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| 英文摘要: | Kitchin, 1506770
Alloy catalysts, consisting of mixtures of two or more metals, are widely used in commercial applications to promote reactions more effectively than possible with a single metal. However, in designing new catalysts, it is difficult to predict which combinations of two or more metals will be the most effective for a given reaction, especially because the active surface sites in gas-solid catalytic reactions typically are different in structure and composition than those of the bulk alloy. This work will develop an improved model for predicting the catalytic reactivity of alloy catalysts under actual working conditions, thereby enabling the discovery of new and improved alloy catalysts without the need for costly and time-consuming synthesis and testing of large arrays of potential metal combinations.
The work addresses two major factors that hinder direct correlation of bulk alloy composition with catalytic reactivity: surface segregation and adsorbate-induced changes in surface composition. Specifically, the novel aspect of the study is to combine a surface site distribution function (where the reactivity of each site is calculated by density functional theory) with a surface segregation model (that includes adsorbate-induced effects) to produce a statistically weighted average property of the alloy surface. The new approach will be applied to the design of optimized Ag-Pd alloys for the selective hydrogenation of acetylene in the presence of ethylene - a commercially important reaction.
The theoretical methods developed in this study will have broad impact to the catalysis industry by enabling more efficient design of catalysts than simple trial-and-error methods, and by producing catalysts that are more active, selective, and energy-efficient than catalysts currently in use. In addition, the researchers will make their methods openly available to the catalysis community, both as a research tool and as an educational tool. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/93613
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| Appears in Collections: | 影响、适应和脆弱性
气候减缓与适应
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| Recommended Citation: | |
John Kitchin. UNS:Modeling Bulk Composition Dependent Alloy Surface Properties Under Reaction Conditions. 2014-01-01.
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