{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,24]],"date-time":"2025-12-24T12:37:28Z","timestamp":1766579848763,"version":"build-2065373602"},"reference-count":46,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2025,4,8]],"date-time":"2025-04-08T00:00:00Z","timestamp":1744070400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Henan Postdoctoral Science Foundation","award":["202103005","202308410535","202308410412"],"award-info":[{"award-number":["202103005","202308410535","202308410412"]}]},{"name":"China Scholarship Council","award":["202103005","202308410535","202308410412"],"award-info":[{"award-number":["202103005","202308410535","202308410412"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Ru\u2013Zn catalysts exhibit excellent catalytic performance for the selective hydrogenation of benzene to cyclohexene and has been utilized in industrial production. However, the structure\u2013performance relationship between Ru\u2013Zn catalysts and benzene hydrogenation remains lacking. In this work, we focused on the evolution of Ru\u2013Zn nanoparticles with size and Ru\/Zn ratio. The structures of Ru nanoparticles and Ru\u2013Zn bimetallic nanoparticles with different sizes were determined by the minima-hopping global optimization method in combination with density functional theory and high-dimensional neural network potential. Furthermore, we propose the growth mechanism for Ru nanoparticles and evolution processes for Ru\u2013Zn bimetallic nanoparticles. Additionally, we analyzed the structural stability, electronic properties, and adsorption properties of Zn atoms. This work provides valuable reference and guidance for future theoretical research and applications.<\/jats:p>","DOI":"10.3390\/nano15080568","type":"journal-article","created":{"date-parts":[[2025,4,10]],"date-time":"2025-04-10T05:28:07Z","timestamp":1744262887000},"page":"568","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["A Theoretical Study on the Structural Evolution of Ru\u2013Zn Bimetallic Nanoparticles"],"prefix":"10.3390","volume":"15","author":[{"given":"Luxin","family":"Mu","sequence":"first","affiliation":[{"name":"Henan Institute of Advanced Technology, Zhengzhou University, Zhengzhou 450003, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jingli","family":"Han","sequence":"additional","affiliation":[{"name":"School of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450001, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yongpeng","family":"Yang","sequence":"additional","affiliation":[{"name":"Henan Institute of Advanced Technology, Zhengzhou University, Zhengzhou 450003, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,4,8]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1039\/C2GC36596K","article-title":"Ru\u2013Zn supported on hydroxyapatite as an effective catalyst for partial hydrogenation of benzene","volume":"15","author":"Zhang","year":"2013","journal-title":"Green Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/j.mcat.2018.02.020","article-title":"Cyclohexene to adipic acid synthesis using heterogeneous polyoxometalate catalysts","volume":"458","author":"Soares","year":"2018","journal-title":"Mol. 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