| 覆盖度对S原子在不同过渡金属表面吸附性质影响 |
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| 引用本文： | 马静婕,蒋玉荣,马淑红.覆盖度对S原子在不同过渡金属表面吸附性质影响[J].河南师范大学学报(自然科学版),2011,39(5):63-65. |
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| 作者姓名： | 马静婕 蒋玉荣 马淑红 |
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| 作者单位： | 1. 河南师范大学物理与信息工程学院,河南新乡 453007;河南质量工程职业学院,河南平顶山 467000
2. 河南师范大学物理与信息工程学院,河南新乡,453007 |
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| 基金项目： | 国家自然科学基金(11047026); 河南省教育厅自然科学研究计划(2011A140013和2011A140010) |
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| 摘 要： | 采用第一性原理方法对不同覆盖度下S原子在Co(0001)表面吸附能、吸附引起体系表面功函和电子态密度分布变化进行计算并与S/Pd(111)等体系结果进行对比.结果表明:在Co(0001)表面S原子吸附能值随覆盖度增加而降低,在覆盖度1.0 ML时形成S2吸附结构；S原子吸附后体系功函变化和电子态密度分布变化与S/Pd(...
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| 关 键 词： | S原子 钴和钯 表面吸附 第一性原理计算 |
Comparison for the Coverage-dependent Properties of Sulfur Adsorbed on Different Surfaces |
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| MA Jing-jie,JIANG Yu-rong,MA Shu-hong.Comparison for the Coverage-dependent Properties of Sulfur Adsorbed on Different Surfaces[J].Journal of Henan Normal University(Natural Science),2011,39(5):63-65. |
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| Authors: | MA Jing-jie JIANG Yu-rong MA Shu-hong |
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| Institution: | MA Jing-jie1,2,JIANG Yu-rong1,MA Shu-hong1(1.College of Physics and Information Engineering,Henan Normal University,Xinxiang 453007,China,2.Henan Quality Polytechnic,Pingdingshan 467000,China) |
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| Abstract: | Using first-principles method,the adsorption energy,changes in work function and distribution of density of states upon sulfur adsorbed on Co(0001) are calculated and compared with available results of S/Pd(111) for coverages from 0.11 ML up to 1.0 ML.On Co(0001),the results indicate that the adsorption energy generally decreases with the coverage and at 1.0 ML the strong adsorbate S-S interaction leads to the formation of S2 species.Moreover,upon S adsorbed on Co(0001) the changes in work function and dist... |
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| Keywords: | sulfur Co and Pd chemisorption first-principles calculations |
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