{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T16:03:46Z","timestamp":1790006626470,"version":"4.0.1"},"reference-count":78,"publisher":"Wiley","issue":"53","license":[{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Small"],"published-print":{"date-parts":[[2026,9]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Low\u2010temperature ammonia\u2010selective catalytic reduction (NH\n                    <jats:sub>3<\/jats:sub>\n                    \u2010SCR) over MnO\n                    <jats:sub>2<\/jats:sub>\n                    is attractive for nitrogen oxides (NO\n                    <jats:sub>x<\/jats:sub>\n                    ) abatement yet is intrinsically penalized by nitrous oxide (N\n                    <jats:sub>2<\/jats:sub>\n                    O) formation, a potent greenhouse byproduct. Here, we show that oxygen\u2010site nonmetal substitution in\n                    <jats:italic>\u03b2<\/jats:italic>\n                    \u2010MnO\n                    <jats:sub>2<\/jats:sub>\n                    can simultaneously suppress N\n                    <jats:sub>2<\/jats:sub>\n                    O and accelerate NH\n                    <jats:sub>3<\/jats:sub>\n                    \u2010selective SCR, enabled by a feasibility\u2010to\u2010mechanism computational workflow. Screening by structural compatibility, orbital hybridization, thermochemical and kinetic stability identifies viable dopants, among which F and S most effectively rewire reaction branching. Kinetics estimated by the density functional theory calculations reveal that F and S raise the N\n                    <jats:sub>2<\/jats:sub>\n                    O\u2010forming rate\u2010determining barrier from 0.80\u00a0eV to 0.93\/0.92\u00a0eV, while lowering the N\n                    <jats:sub>2<\/jats:sub>\n                    \u2010forming barrier from 0.48\u00a0eV to 0.40\/0.42\u00a0eV. At 200\u00b0C, F\u2010 and S\u2010doped\n                    <jats:italic>\u03b2<\/jats:italic>\n                    \u2010MnO\n                    <jats:sub>2<\/jats:sub>\n                    increase TOF by a factor of 8.40 and 4.24, respectively, and enhance kinetic N\n                    <jats:sub>2<\/jats:sub>\n                    selectivity by a factor of 1.66 and 1.38, respectively. We identify Mn(\n                    <jats:italic>d<\/jats:italic>\n                    )\u2013nonmetal(\n                    <jats:italic>p<\/jats:italic>\n                    ) band center alignment as a mechanistic descriptor that points to a volcano\u2010like trend for the energy barriers of N\n                    <jats:sub>2<\/jats:sub>\n                    O and N\n                    <jats:sub>2<\/jats:sub>\n                    , supported by Bader charge, COHP\/ICOHP, and ELF analyses. These results serve as a theoretical design reference for tuning the activity\u2013selectivity trade\u2010off in oxygen\u2010site\u2013modified oxide SCR catalysts.\n                  <\/jats:p>","DOI":"10.1002\/smll.74760","type":"journal-article","created":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T08:32:15Z","timestamp":1785141135000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Descriptor\u2010Led Nonmetal Doping of MnO\n                    <sub>2<\/sub>\n                    Enables Selective NH\n                    <sub>3<\/sub>\n                    \u2010SCR With Suppressed N\n                    <sub>2<\/sub>\n                    O Formation"],"prefix":"10.1002","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0986-1419","authenticated-orcid":false,"given":"Kai","family":"Xie","sequence":"first","affiliation":[{"name":"State Key Laboratory of Engines Tianjin University  Tianjin China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ying","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Engines Tianjin University  Tianjin China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fenghui","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Engines Tianjin University  Tianjin China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3665-4228","authenticated-orcid":false,"given":"Haiqiao","family":"Wei","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Engines Tianjin University  Tianjin China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3630-0385","authenticated-orcid":false,"given":"Pengfei","family":"Ou","sequence":"additional","affiliation":[{"name":"Department of Chemistry National University of Singapore  Singapore Singapore"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lei","family":"Zhou","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Engines Tianjin University  Tianjin China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,7,27]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-56963-y"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aan5630"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00202"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12598-025-03402-y"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-30679-9"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aao2109"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.3390\/catal15070607"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b02114"},{"issue":"8","key":"e_1_2_10_10_1","first-page":"1680","article-title":"De\u2010NOx Performance and Mechanism of Mn\u2010Based Low\u2010Temperature SCR Catalysts 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