[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-443770-105":59,"doc-detail-443770-en":130},{"code":4,"msg":5,"data":6},0,"success",[7,13,18,23,28,33,38,43,48,51,55],{"id":8,"doc_module":4,"doc_module_name":9,"category_name":10,"show_sort_weight":11,"slug":12},1,"Document","Story & Novel",90,"story-novel",{"id":14,"doc_module":4,"doc_module_name":9,"category_name":15,"show_sort_weight":16,"slug":17},2,"Literature",80,"literature",{"id":19,"doc_module":4,"doc_module_name":9,"category_name":20,"show_sort_weight":21,"slug":22},4,"Exam",70,"exam",{"id":24,"doc_module":4,"doc_module_name":9,"category_name":25,"show_sort_weight":26,"slug":27},5,"Comic",60,"comic",{"id":29,"doc_module":4,"doc_module_name":9,"category_name":30,"show_sort_weight":31,"slug":32},6,"Technology",50,"technology",{"id":34,"doc_module":4,"doc_module_name":9,"category_name":35,"show_sort_weight":36,"slug":37},7,"Healthcare",40,"healthcare",{"id":39,"doc_module":4,"doc_module_name":9,"category_name":40,"show_sort_weight":41,"slug":42},8,"Research & Report",30,"research-report",{"id":44,"doc_module":4,"doc_module_name":9,"category_name":45,"show_sort_weight":46,"slug":47},9,"Religion & Spirituality",20,"religion-spirituality",{"id":46,"doc_module":4,"doc_module_name":9,"category_name":49,"show_sort_weight":46,"slug":50},"World Cup","world-cup",{"id":52,"doc_module":4,"doc_module_name":9,"category_name":53,"show_sort_weight":52,"slug":54},10,"Lifestyle","lifestyle",{"id":56,"doc_module":4,"doc_module_name":9,"category_name":57,"show_sort_weight":24,"slug":58},19,"General","general",{"code":4,"msg":60,"data":61},"ok",{"site_id":62,"language":63,"slug":64,"title":65,"keywords":66,"description":67,"schema_data":68,"social_meta":123,"head_meta":125,"extra_data":127,"updated_unix":129},105,"en","strain-engineered-jacutingaite-analogs-as-efficient-2d-catalysts-for-hydrogen-evolution-reactions-abstract","Strain-Engineered Jacutingaite Analogs as Efficient 2D Catalysts for Hydrogen Evolution Reactions - Abstract","","Catalytic performance of Pt2XSe3 (X = Hg, Zn) for hydrogen evolution reactions is evaluated using advanced ab initio simulations. Late transition-metal sites are found to be more active under acidic conditions. Lattice strain strongly tunes H binding energy, reaching nearly thermoneutral adsorption at 3% compressive strain via shifts in d-band centers and bonding strength (ICOHP). Charge analysis links tensile stretching to weaker H interaction through increased electrostatic repulsion, supporting strain engineering for enhanced HER activity in 2D catalysts.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":40,"@type":76,"position":81},"https://docshare.wps.com/document/research-report/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/strain-engineered-jacutingaite-analogs-as-efficient-2d-catalysts-for-hydrogen-evolution-reactions-abstract/443770/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/strain-engineered-jacutingaite-analogs-as-efficient-2d-catalysts-for-hydrogen-evolution-reactions-abstract/443770.png","ImageObject",300,407,{"name":92,"@type":93},"Sophia Brooks","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-02","2026-09-29",true,{"@type":102,"interactionType":103,"userInteractionCount":81},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"Which Pt2XSe3 components show superior HER activity in acidic conditions?","Question",{"text":112,"@type":113},"Pt2XSe3 with late transition metals X = Hg and Zn shows superior hydrogen evolution activity under acidic conditions.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"How does lattice strain affect hydrogen binding in Pt2XSe3?",{"text":117,"@type":113},"Compressive or tensile strain significantly changes H binding energy, reaching near-thermoneutral adsorption at around 3% compressive strain.",{"name":119,"@type":110,"acceptedAnswer":120},"What mechanism explains the effect of tensile strain on HER performance?",{"text":121,"@type":113},"Charge difference analysis indicates that tensile stretching changes charge accumulation between X and Pt atoms, weakening H adsorption due to increased electrostatic repulsion.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},443770,1790739730,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":39,"category_name":40,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":81,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":44,"language":139,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":140,"faqs":141,"seo_title":142,"seo_description":67,"update_tm":143,"read_time":144},962084925636,"https://ap-avatar.wpscdn.com/davatar_994ba38a5ba835b3df7d355c54d3ed8d","This article is licensed under CC-BY 4.0   \n[http://pubs.acs.org/journal/acsodf](http://pubs.acs.org/journal/acsodf)  Article   \nStrain-Engineered Jacutingaite Analogs as Efficient 2D Catalysts for Hydrogen Evolution Reactions  \nCaique C. Oliveira and Pedro A. S. Autreto*  \n Cite This: ACS Omega 2025, 10, 59469−59477  \nRead Online  \n\n|  |  |  |  |  |  |\n| --- | --- | --- | --- | --- | --- |\n| ACCESS   | Metrics & More |  |  Article Recommendations |  | *sı Supporting Information |\n\nABSTRACT: The catalytic properties of Pt2XSe3 (X = Hg, Zn) for Hydrogen Evolution Reactions (HER) have been investigated based on state-of-the-art ab initio simulations. Our findings indicate that the late transition metal sites (Hg and Zn) demonstrate superior activity for HER under acidic conditions. Moreover, lattice stretching or compression can significantly influence the H binding energy, achieving near-thermoneutral adsorption at a 3% compressive strain. This effect is attributed to the alterations in the d-band centers of late transition metal (X) sites and changes in the bonding strength, demonstrated by the changes in the integrated Crystal Orbital Hamilton Population (ICOHP) . Furthermore, charge difference analysis reveals how charge accumulation between the X and Pt atoms changes as the structure  \nis stretched (tensile strain), weakening the interactions with the H adsorbate due to the increased electrostatic repulsion. Our contribution explores strain engineering as an effective approach to tailor the catalytic activity of 2D materials for HER by providing insights into the role of mechanical manipulation in altering electronic properties and boosting catalytic performance.  \n■ INTRODUCTION  \nThe increasing consumption of energy accentuates the need for clean, renewable, and efficient energy sources as viable alternatives to the diminishing reserves of fossil fuels that predominantly govern the global energy matrix.1,2 In this context, the advancement of strategic technologies, including batteries, supercapacitors,3,4 fuel cells, and electrolyzers, is  \ncritically important  \n5−7 energy sectors.  \nto facilitate the decarbonization of essential Hydrogen emerges as one of the most  \npromising solutions owing to its high energy-to-mass ratio and its versatility for renewable energy production and storage.8 Green hydrogen, produced by water electrolysis employing clean and renewable energy sources (such as wind and solar) in the Hydrogen Evolution Reactions (HER),9 has attracted significant interest due to its inherently sustainable nature. High-performance electrolyzers typically utilize noble metalbased catalysts, notably platinum, which restricts their commercial viability because of the limited availability of these materials.10 Thus, minimizing the noble metal content is  \ncrucial in the development of economically viable catalysts.  \nTwo-dimensional materials have been widely studied for catalysis applications. 11−13 The high surface area and enhanced charge mobility facilitate electron transfer, thereby augmenting their catalytic properties. Transition Metal Dichalcogenides (TMDs) have similarly been investigated extensively within this context.14 For hydrogen evolution reactions, it has been previously demonstrated that the activity is more pronounced at edge sites as opposed to the basal plane.15, 16 Conversely, the  \nbasal planes of polymorphic 1T TMDs exhibit greater catalytic activity compared to the more typical 2H phases. 17, 18 Furthermore, doping, defect creation, as well as phase and strain engineering, are established strategies that can effectively modulate the electronic structure of these materials, promoting their catalytic properties.16, 19  \nNotably, strain engineering is widely employed to tailor the catalytic activity of 2D TMDs. Lattice expansion or contraction can be achieved through different strategies,20 including depositing the target material on flexible substrates that can be bent,21 or wrinkled,22 induci","cbCaitAKD8soXW0Y","https://ap.wps.com/l/cbCaitAKD8soXW0Y","pdf",5932801,"English","# Introduction\n## Energy demand and hydrogen relevance\n## Catalysts and 2D materials for HER\n## Strain engineering strategies in 2D TMDs","[{\"question\":\"Which Pt2XSe3 components show superior HER activity in acidic conditions?\",\"answer\":\"Pt2XSe3 with late transition metals X = Hg and Zn shows superior hydrogen evolution activity under acidic conditions.\"},{\"question\":\"How does lattice strain affect hydrogen binding in Pt2XSe3?\",\"answer\":\"Compressive or tensile strain significantly changes H binding energy, reaching near-thermoneutral adsorption at around 3% compressive strain.\"},{\"question\":\"What mechanism explains the effect of tensile strain on HER performance?\",\"answer\":\"Charge difference analysis indicates that tensile stretching changes charge accumulation between X and Pt atoms, weakening H adsorption due to increased electrostatic repulsion.\"}]","Strain-Engineered Jacutingaite Analogs as Efficient 2D Catalysts for Hydrogen Evolution Reactions - Abstract | PDF",1790705304,23]