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Adsorption of precious and coinage metals on Rh (111), Ru (0001) and W (110) surfaces
Zhu, Quanxi; Wang, Shao-qing; Zhu, QX (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
2017-07-15
发表期刊APPLIED SURFACE SCIENCE
ISSN0169-4332
卷号410页码:282-290
摘要Bimetallic surface alloys have been considered as an effective strategy to achieve better catalytic performance and to modify the work function of the substrate toward metal-gate electrode application. We perform a systematical investigation of Group 10 and Group 11 transition metals adsorption on Rh (111), Ru (0001) and W (110) surfaces with various coverages using first-principles method. Through comparing the Bader charge results and the plots of work function shift, it is found that the polarization effect plays an important role in modification of the bimetallic surface work functions rather than the charge transfer effect especially at low coverages. The coverage-dependent work function behavior gives a general feature: as it has a large negative shift at 0.25ML coverage, then increases almost linearly with the coverage and followed by a saturation value which is controlled by the lattice strain. It is also found that the metal over-layer growth modes are correlated with the specific features of the coverage-dependent metal-substrate adhesion energy. All these findings may give some guidelines for the bimetallic catalysts design in terms of growth, stability and activity. (C) 2017 Elsevier B.V. All rights reserved.; Bimetallic surface alloys have been considered as an effective strategy to achieve better catalytic performance and to modify the work function of the substrate toward metal-gate electrode application. We perform a systematical investigation of Group 10 and Group 11 transition metals adsorption on Rh (111), Ru (0001) and W (110) surfaces with various coverages using first-principles method. Through comparing the Bader charge results and the plots of work function shift, it is found that the polarization effect plays an important role in modification of the bimetallic surface work functions rather than the charge transfer effect especially at low coverages. The coverage-dependent work function behavior gives a general feature: as it has a large negative shift at 0.25ML coverage, then increases almost linearly with the coverage and followed by a saturation value which is controlled by the lattice strain. It is also found that the metal over-layer growth modes are correlated with the specific features of the coverage-dependent metal-substrate adhesion energy. All these findings may give some guidelines for the bimetallic catalysts design in terms of growth, stability and activity. (C) 2017 Elsevier B.V. All rights reserved.
部门归属[zhu, quanxi ; wang, shao-qing] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china ; [zhu, quanxi] univ chinese acad sci, beijing 100049, peoples r china
关键词Surface Adsorption Work Function Charge Transfer Polarization Effect Lattice Strain Platinum Metals Coinage Metals
学科领域Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
资助者National Key R&D Program of China [2016YFB0701302]; National Natural Science Foundation of China [51471164]
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/78048
专题中国科学院金属研究所
通讯作者Zhu, QX (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
推荐引用方式
GB/T 7714
Zhu, Quanxi,Wang, Shao-qing,Zhu, QX . Adsorption of precious and coinage metals on Rh (111), Ru (0001) and W (110) surfaces[J]. APPLIED SURFACE SCIENCE,2017,410:282-290.
APA Zhu, Quanxi,Wang, Shao-qing,&Zhu, QX .(2017).Adsorption of precious and coinage metals on Rh (111), Ru (0001) and W (110) surfaces.APPLIED SURFACE SCIENCE,410,282-290.
MLA Zhu, Quanxi,et al."Adsorption of precious and coinage metals on Rh (111), Ru (0001) and W (110) surfaces".APPLIED SURFACE SCIENCE 410(2017):282-290.
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