Universal Principles Governing Structural Evolution and Properties of Self-Supported Grouped Transition Metal Monolayers

Universal Principles Governing Structural Evolution and Properties of Self-Supported Grouped Transition Metal Monolayers | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL Energy & Environmental Materials This is a preprint and has not been peer reviewed. Data may be preliminary. 27 February 2026 V1 Latest version Share on Universal Principles Governing Structural Evolution and Properties of Self-Supported Grouped Transition Metal Monolayers Authors : Li Li 0000-0002-3789-0081 [email protected] , Shengyao Lv , Zhou Chen , Tangfei Zheng , Wei Ding , and Zi-Dong Wei Authors Info & Affiliations https://doi.org/10.22541/au.177221737.79550630/v1 187 views 104 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Understanding the stability and catalytic behavior of atomically thin metal monolayers is crucial for the rational design of efficient electrocatalysts. This study employs an iterative DFT-AIMD-DFT multiscale simulation strategy to systematically uncover the structural evolution, electronic structures, and their correlations with catalytic performance in grouped transition metal monolayers (Au1L, Ag1L, Cu1L, Pt1L, Rh1L, Ir1L, Pd1L, and Ni1L). The results demonstrate that these monolayer metals exhibit a continuous transition from typical low-index facets to bilayer structures, with their stability strongly dependent on electronic structure and interlayer interactions. Key drivers of structural planarity and stability—spreading energy and interlayer interaction energy—were identified. Low coordination-induced electronic localization reveals the structure-electronic-performance coupling of metal monolayers under the synergistic regulation of work function and d-band center. Further analysis indicates that monolayer metals can maintain good stability over a wide electrochemical window, significantly enhancing their hydrogen oxidation reaction and oxygen reduction reaction catalytic activity, and exhibiting clear advantages over bulk metals. In particular, certain monolayer metals (e.g., Rh1L) achieve a synergistic optimization between stability and catalytic activity, fully demonstrating their tremendous application potential in the field of electrocatalysis. Supplementary Material File (ms.docx) Download 6.23 MB Information & Authors Information Version history V1 Version 1 27 February 2026 Copyright This work is licensed under a Non Exclusive No Reuse License. Collection Energy & Environmental Materials Keywords catalytic properties self-supported monolayer metals structural evolution transition metal Authors Affiliations Li Li 0000-0002-3789-0081 [email protected] Chongqing University View all articles by this author Shengyao Lv Chongqing University View all articles by this author Zhou Chen East China University of Science and Technology View all articles by this author Tangfei Zheng Chongqing University View all articles by this author Wei Ding Chongqing University View all articles by this author Zi-Dong Wei Chongqing University View all articles by this author Metrics & Citations Metrics Article Usage 187 views 104 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Li Li, Shengyao Lv, Zhou Chen, et al. Universal Principles Governing Structural Evolution and Properties of Self-Supported Grouped Transition Metal Monolayers. Authorea . 27 February 2026. 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