合金效应加强水分子在PtRun团簇上的吸附作用

计算物理 ›› 2017, Vol. 34 ›› Issue (2): 230-236.

合金效应加强水分子在PtRu_n团簇上的吸附作用

李永, 李海生, 李冠亚, 王赵武, 李国岭, 左正伟, 李立本

河南科技大学物理工程学院, 河南洛阳 471023

收稿日期:2016-02-01 修回日期:2016-05-05 出版日期:2017-03-25 发布日期:2017-03-25
通讯作者: 李立本(1963-)男,河南洛阳人,教授,博士,主要研究方向为电介质物理,E-mail:liliben2001@sina.com
作者简介:李永(1987-)男,陕西咸阳人,硕士生,E-mail:460954461@qq.com
基金资助:
国家自然科学基金（11447008，11347209，11404098，11404095，11104138）；河南省教育厅科学技术研究重点项目（14A480001）及河南科技大学SRTP项目（2013144）资助

Alloy Effects Strengthen Adsorption of H₂O on PtRu_n Clusters

LI Yong, LI Haisheng, LI Guanya, WANG Zhaowu, LI Guoling, ZUO Zhengwei, LI Liben

School of Physics & Engineering, Henan University of Science & Technology, Luoyang 471023, China

Received:2016-02-01 Revised:2016-05-05 Online:2017-03-25 Published:2017-03-25

摘要/Abstract

摘要： 利用第一性原理计算方法，研究合金效应对PtRu_n-1（n=2-14）和H₂O-PtRu_n-1（n=2-14）体系的几何构型、稳定性及吸附水特性的影响.结果表明：铂原子替代钌原子的能量较低，容易与钌团簇形成合金，铂原子喜欢占据配位数较低位置.相对于纯钌团簇，合金效应很大程度上提高了水分子在PtRu_n团簇上的吸附能.考虑范德瓦尔斯力后，水分子在PtRu₇上的吸附能增大，分解势垒降低，水分子可以在PtRu₇上分解.铂钌合金更适合做分解水制取氢气的催化剂.

关键词: 第一性原理计算, 合金效应, 吸附能, 催化剂

Abstract: First-principles calculations are used to study alloy effects on configurations, stability and water adsorption of PtRu_n-1(n=2-14) and H₂O-PtRu_n-1(n=2-14) systems. It shows that substitution energy of a Pt atom to a Ru atom is low which manifests that Pt is easy to form alloy with Ru clusters. Compared with pure Ru_n cluster, alloy effects enhance adsorption energy of H₂O molecule on PtRu_n cluster, and H₂O molecule is not easy to release in molecular form from PtRu_n cluster. Considering van de Waals force, adsorption energy of water on PtRu₇ increased and dissociation barrier decreased, making it possible to split water on PtRu₇. In conclusion, PtRu_n is suitable to be catalyst for spliting water and producing hydrogen.

Key words: first-principles calculations, alloy effects, adsorption energy, catalyst

中图分类号:

O469

李永, 李海生, 李冠亚, 王赵武, 李国岭, 左正伟, 李立本. 合金效应加强水分子在PtRu_n团簇上的吸附作用[J]. 计算物理, 2017, 34(2): 230-236.

LI Yong, LI Haisheng, LI Guanya, WANG Zhaowu, LI Guoling, ZUO Zhengwei, LI Liben. Alloy Effects Strengthen Adsorption of H₂O on PtRu_n Clusters[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(2): 230-236.

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