{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,1]],"date-time":"2025-11-01T13:54:04Z","timestamp":1762005244192,"version":"build-2065373602"},"reference-count":43,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2020,11,6]],"date-time":"2020-11-06T00:00:00Z","timestamp":1604620800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["aces.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry \u0097 An Asian Journal"],"published-print":{"date-parts":[[2020,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Economical electro\u2010catalysts for the oxygen reduction reaction (ORR) are highly desirable for a range of advance energy storage technologies. Chromium compounds have been suggested as one possible source of non\u2010precious metal based catalysts for oxygen reduction reaction (ORR), especially chromia (Cr<jats:sub>2<\/jats:sub>O<jats:sub>3<\/jats:sub>) which is the most stable form of Cr oxide at room temperature. Using density functional theory+U calculations, we investigate the 4\u2010electron ORR on the hydroxylated Cr<jats:sub>2<\/jats:sub>O<jats:sub>3<\/jats:sub> surfaces alloyed with 17 different transition metals. On the one hand, we find that the ORR overpotential is lower when the Cr<jats:sub>2<\/jats:sub>O<jats:sub>3<\/jats:sub> surface alloyed with elements towards the end of both the first and second rows of transition metals. Among these elements, Cd alloyed Cr<jats:sub>2<\/jats:sub>O<jats:sub>3<\/jats:sub> surface is found to promote the ORR the most, but due to its high toxicity and price it loses out to Zn as the recommended alloyant. On the other hand, we find that the ORR overpotential is generally higher and less varied on the Cr<jats:sub>2<\/jats:sub>O<jats:sub>3<\/jats:sub> surface alloyed with the early\u2010to\u2010mid row transition metal elements (e.\u2009g. Zr, Ti). As Cr<jats:sub>2<\/jats:sub>O<jats:sub>3<\/jats:sub> is also a major component in the passive film on stainless steels, where a low ORR rate is desirable to reduce the impact of localized corrosion. This implies that alloying with early\u2010to\u2010mid row transition elements could be beneficial to stainless steels. The difference in oxygen reduction activity is attributed to the tendency of forming stable ORR intermediates during the oxygen reduction process.<\/jats:p>","DOI":"10.1002\/asia.202000997","type":"journal-article","created":{"date-parts":[[2020,10,14]],"date-time":"2020-10-14T02:50:30Z","timestamp":1602643830000},"page":"4087-4092","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Tuning oxygen reduction activity on chromia surface via alloying: a DFT study"],"prefix":"10.1002","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7696-2706","authenticated-orcid":false,"given":"Man\u2010Fai","family":"Ng","sequence":"first","affiliation":[{"name":"Materials Science and Chemistry Department Institute of High Performance Computing, Agency for Science, Technology and Research  1 Fusionopolis Way, #16-16 Connexis Singapore 138632 Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4897-3536","authenticated-orcid":false,"given":"Daniel John","family":"Blackwood","sequence":"additional","affiliation":[{"name":"Department of Materials Science and Engineering National University of Singapore  9 Engineering Drive 1 Singapore 117575 Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3671-5871","authenticated-orcid":false,"given":"Hongmei","family":"Jin","sequence":"additional","affiliation":[{"name":"Materials Science and Chemistry Department Institute of High Performance Computing, Agency for Science, Technology and Research  1 Fusionopolis Way, #16-16 Connexis Singapore 138632 Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7089-8966","authenticated-orcid":false,"given":"Teck Leong","family":"Tan","sequence":"additional","affiliation":[{"name":"Materials Science and Chemistry Department Institute of High Performance Computing, Agency for Science, Technology and Research  1 Fusionopolis Way, #16-16 Connexis Singapore 138632 Singapore"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2020,11,6]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"crossref","first-page":"3594","DOI":"10.1021\/acs.chemrev.5b00462","volume":"116","author":"Shao M.","year":"2016","journal-title":"Chem. 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