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The Influence of Adsorbate-Adsorbate Interactions on the Dynamics of Interfacial Hydrogen

吸附质-吸附质相互作用对界面氢动力学的影响

基本信息

批准号：
9714970
负责人：
Jimmie Doll
金额：
$ 60.15万
依托单位：
Brown University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
1998
资助国家：
美国
起止时间：
1998-01-01 至 2001-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9714970&HistoricalAwards=false
关键词：
Influence Adsorbate Interactions Dynamics Interfacial

项目摘要

Jimmie Doll from Brown University and David Freeman from University of Rhode Island are supported by a grant from the Theoretical and Computational Chemistry Program to continue their research on the influence of adsorbate-adsorbate interactions on the dynamics of interfacial hydrogen. Doll and Freeman have developed a dynamical path integral theory for adsorbate vibrational lineshapes and applied it to studies of Hydrogen adsorbed on various metal surfaces such as Ni(111). Results using the embedded atom model have been used to elucidate experimental results obtained from vibrational spectroscopy. The current research program builds upon these results by improving upon the interaction potentials through the use of ab initio electronic structure calculations. The embedded cluster methods developed by Whitten and coworkers at North Carolina State University will be employed to develop more realistic ab initio interaction potentials for use in the dynamical path integral calculations. Applications will include studies of Hydrogen on Ni(111), Ni(110), Cu(110) and W(110) as well as delocalization of hydrogen adsorption on Ni, Cu and W clusters. The calculations will be used to interpret experimental data obtained by Peter Weber of Brown University. Hydrogen storage in metals and hydrogen embrittlement are important technological problems. The fundamental work of Doll and Freeman has a very good probability of providing significant theoretical insights into a molecular based understanding of these phenomena.

布朗大学的吉米·多尔和密歇根大学的大卫·弗里曼罗得岛的研究得到了理论和计算化学计划继续他们的研究吸附质-吸附质相互作用对吸附动力学的影响界面氢多尔和弗里曼已经发展出一种动态路径吸附质振动线型的积分理论及其应用氢吸附在各种金属表面上的研究，如Ni（111）。使用嵌入原子模型的结果已被用来阐明从振动光谱获得的实验结果。当前研究计划建立在这些结果的基础上，通过使用从头算电子结构的相互作用势计算。嵌入式聚类方法由Whitten和北卡罗来纳州州立大学的同事将被雇用来开发更现实的从头相互作用势用于动力学路径积分计算申请将包括以下研究： Ni（111）、Ni（110）、Cu（110）和W（110）上的氢以及氢在Ni、Cu和W团簇上的离域吸附。的计算将被用来解释实验数据获得的布朗大学的彼得·韦伯。金属中的储氢和氢脆是重要的技术问题。多尔和弗里曼的基本工作有一个很有可能提供重要的理论见解，对这些现象的分子基础的理解。