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Mater."],"published-print":{"date-parts":[[2025,4,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Electrochemical reduction of nitrate (\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                          <mml:msubsup>\n                            <mml:mrow>\n                              <mml:mtext>NO<\/mml:mtext>\n                            <\/mml:mrow>\n                            <mml:mn>3<\/mml:mn>\n                            <mml:mo>\u2212<\/mml:mo>\n                          <\/mml:msubsup>\n                        <\/mml:mrow>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    ) to ammonia is a sustainable strategy to convert the pollutant nitrate into high-valued chemicals. Currently, the nitrate reduction reaction (NO\n                    <jats:sub>3<\/jats:sub>\n                    RR) is mainly based on transition metal catalysts. Here, by using density functional theory calculations, we studied six\n                    <jats:italic>p<\/jats:italic>\n                    -block atoms doped in 2D boron nitride (BN) monolayers for the NO\n                    <jats:sub>3<\/jats:sub>\n                    RR. Our results reveal that the doped BN monolayers are thermodynamically stable, and that\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                          <mml:msubsup>\n                            <mml:mrow>\n                              <mml:mtext>NO<\/mml:mtext>\n                            <\/mml:mrow>\n                            <mml:mn>3<\/mml:mn>\n                            <mml:mo>\u2212<\/mml:mo>\n                          <\/mml:msubsup>\n                        <\/mml:mrow>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    can be strongly absorbed and activated on the In@BN, Si@BN, Ge@BN and Sn@BN monolayers. BN is a promising substrate support for catalysts due to high stability and thermal resistance. Among the six doped BN monolayers, In@BN and Sn@BN exhibit exceptional NO\n                    <jats:sub>3<\/jats:sub>\n                    RR performance with a limiting potential of only \u22120.30 V. Additionally, the hydrogen evolution reaction can be completely suppressed due to the weak adsorption of protons on the catalyst surfaces. Our work provides a new avenue on designing\n                    <jats:italic>p<\/jats:italic>\n                    -block atom-based catalyst\u2019s for efficient NO\n                    <jats:sub>3<\/jats:sub>\n                    RR.\n                  <\/jats:p>","DOI":"10.1088\/2515-7639\/adccfa","type":"journal-article","created":{"date-parts":[[2025,4,15]],"date-time":"2025-04-15T18:53:17Z","timestamp":1744743197000},"page":"025018","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":6,"title":["Single\n                    <i>p<\/i>\n                    -block atom doped boron nitride monolayer: versatile catalysts for nitrate reduction beyond transition metals"],"prefix":"10.1088","volume":"8","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5752-7119","authenticated-orcid":true,"given":"Md Tarikal","family":"Nasir","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4992-6045","authenticated-orcid":false,"given":"Qingchao","family":"Fang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-8774-8348","authenticated-orcid":true,"given":"Hanqing","family":"Yin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2751-3418","authenticated-orcid":false,"given":"Dimuthu","family":"Wijethunge","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7449-9380","authenticated-orcid":false,"given":"Xiuwen","family":"Zhou","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9294-5180","authenticated-orcid":true,"given":"Anthony P","family":"O\u2019Mullane","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3369-3283","authenticated-orcid":true,"given":"Aijun","family":"Du","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2025,4,23]]},"reference":[{"key":"jpmateradccfabib1","doi-asserted-by":"publisher","first-page":"636","DOI":"10.1038\/ngeo325","article-title":"How a century of ammonia synthesis changed the world","volume":"1","author":"Erisman","year":"2008","journal-title":"Nat. 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