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Here, we employ first\u2010principles calculations to systematically elucidate the role of nanotube curvature in tuning catalytic activity. By establishing the structural and electronic feasibility of boron nitride nanotubes (BNNTs) as electrocatalysts through a comprehensive analysis of cohesive energies, curvature energies, and density of states. Subsequently, we explore the catalytic performance of Cu\u2010doped BNNTs with varying diameters, followed by an evaluation of Cu\u2010doped BN monolayers and nanotubes for ORR\/OER under strain, with consistent B\u2010N configurations. Curvature not only enhances the catalytic activity but also circumvents the conventional scaling relationships that typically limit activity optimization. Tensile strain modulates catalytic properties by shifting the\n                    <jats:italic>d<\/jats:italic>\n                    \u2010band center at the active site, whereas curvature exerts a more profound influence by redistributing the energy splitting among\n                    <jats:italic>d<\/jats:italic>\n                    \u2010orbital sublevels. Notably, curvature induces a dramatic inversion of orbital energy ordering, whereby the  orbital shifts from the highest to the lowest energy level, and the degeneracy of the\n                    <jats:italic>\n                      d\n                      <jats:sub>xy<\/jats:sub>\n                    <\/jats:italic>\n                    and  orbitals are lifted. These changes alter the binding modes, effectively breaking the linear relationship between intermediates. This study provides new insights into the microscopic mechanisms of curvature effects on catalytic activity.\n                  <\/jats:p>","DOI":"10.1002\/smll.202513102","type":"journal-article","created":{"date-parts":[[2026,1,30]],"date-time":"2026-01-30T14:47:20Z","timestamp":1769784440000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Mechanistic Understanding of Curvature Effects on ORR\/OER Activity in Single\u2010Atom Catalysts From Atomic\u2010Scale Perspective"],"prefix":"10.1002","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5174-7356","authenticated-orcid":false,"given":"Ninggui","family":"Ma","sequence":"first","affiliation":[{"name":"Xiamen Key Laboratory of Optoelectronic Materials and Advanced Manufacturing Institute of Luminescent Materials and Information Displays College of Materials Science and Engineering Huaqiao University  Xiamen China"},{"name":"Department of Materials Science and Engineering City University of Hong Kong  Hong Kong China"},{"name":"Department of Physics City University of Hong Kong  Hong Kong China"},{"name":"State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University  Xiamen China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Han","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Physics City University of Hong Kong  Hong Kong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lei","family":"Yu","sequence":"additional","affiliation":[{"name":"Xiamen Key Laboratory of Optoelectronic Materials and Advanced Manufacturing Institute of Luminescent Materials and Information Displays College of Materials Science and Engineering Huaqiao University  Xiamen China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qiumei","family":"Yu","sequence":"additional","affiliation":[{"name":"Xiamen Key Laboratory of Optoelectronic Materials and Advanced Manufacturing Institute of Luminescent Materials and Information Displays College of Materials Science and Engineering Huaqiao University  Xiamen China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"Cheng","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University  Xiamen China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yang","family":"Ren","sequence":"additional","affiliation":[{"name":"Department of Physics City University of Hong Kong  Hong Kong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8227-9671","authenticated-orcid":false,"given":"Jun","family":"Fan","sequence":"additional","affiliation":[{"name":"Department of Materials Science and Engineering City University of Hong Kong  Hong Kong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhanhua","family":"Wei","sequence":"additional","affiliation":[{"name":"Xiamen Key Laboratory of Optoelectronic Materials and Advanced Manufacturing Institute of Luminescent Materials and Information Displays College of Materials Science and Engineering Huaqiao University  Xiamen 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