三维磁有序过渡金属表面氧和氢吸附的密度泛函理论研究

IF 0.8 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie Pub Date : 2021-01-01 DOI:10.17159/0379-4350/2021/v74a11

Mogamat A. Peck, D. Santos-Carballal, N. D. de Leeuw, M. Claeys

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引用次数: 3

摘要

我们利用密度泛函理论(DFT)计算研究了分子氧和氢在具有不同有序磁性结构的三维过渡金属(TM)表面(即铁磁性Fe(110)、Co(0001)、Ni(111)和抗磁性Cu(111))上的吸附。利用化学吸附的d波段中心模型和磁能的斯通纳模型，将吸附能的变化趋势与电池的磁矩进行了比较。随着TM的d带中心和费米能级之间的间隙减小，更多的反键轨道出现在费米能级以上，因此未被占据，导致更强的结合。相应地，d带中心的位移降低了费米能级的态密度(DOS)，从而产生了有序的磁结构。关键词:d波段中心，化学吸附，赫德瓦尔效应，磁性。

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Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering

ABSTRACT We have employed density functional theory (DFT) calculations to investigate the adsorption of molecular oxygen and hydrogen on 3d transition metal (TM) surfaces with varying ordered magnetic structures in the bulk, namely ferromagnetic Fe(110), Co(0001), Ni(111) and diamagnetic Cu(111). The trend observed in the energies of adsorption was compared with the magnetic moment of the cell using the d-band centre model of chemisorption and the Stoner model of magnetic energy. As the gap between the d-band centre and the Fermi level of the TM decreases, more antibonding orbitals are present above the Fermi level and thus unoccupied, leading to stronger binding. Correspondingly, the shift in the d-band centre decreases the density of states (DOS) at the Fermi level giving rise to the ordered magnetic structure. Keywords: d-Band centre, chemisorption, Hedvall effect, magnetism.

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来源期刊

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie 化学-化学综合

CiteScore

3.10

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Original work in all branches of chemistry is published in the South African Journal of Chemistry. Contributions in English may take the form of papers, short communications, or critical reviews.