Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5348281 | Applied Surface Science | 2017 | 23 Pages |
Abstract
The structures of O atoms adsorbed on a metal surface influence the metal properties significantly. Thus, studying O chemisorption on a Zr surface is of great interest. We investigated O adsorption on a Zr(0001) surface using our newly developed structure-searching method combined with first-principles calculations. A novel structural prototype with a unique combination of surface face-centered cubic (SFCC) and surface hexagonal close-packed (SHCP) O adsorption sites was predicted using a single-layer adsorption model (SLAM) for a 0.5 and 1.0 monolayer (ML) O coverage. First-principles calculations based on the SLAM revealed that the new predicted structures are energetically favorable compared with the well-known SFCC structures for a low O coverage (0.5 and 1.0Â ML). Furthermore, on basis of our predicted SFCCÂ +Â SHCP structures, a new structure within multi-layer adsorption model (MLAM) was proposed to be more stable at the O coverage of 1.0Â ML, in which adsorbed O atoms occupy the SFCCÂ +Â SHCP sites and the substitutional octahedral sites. The calculated work functions indicate that the SFCCÂ +Â SHCP configuration has the lowest work function of all known structures at an O coverage of 0.5Â ML within the SLAM, which agrees with the experimental trend of work function with variation in O coverage.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bo Gao, Jianyun Wang, Jian Lv, Xingyu Gao, Yafan Zhao, Yanchao Wang, Haifeng Song, Yanming Ma,