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Conventional research approaches, predominantly based on a trial\u2010and\u2010error methodology, have proven to be demanding of resources and time\u2010consuming. Here, this work reports the findings in harnessing high\u2010throughput computational methods to expedite the discovery of optimal electrolytes for PCECs. This work methodically computes the oxygen vacancy formation energy (E\n                    <jats:sub>V<\/jats:sub>\n                    ), hydration energy (E\n                    <jats:sub>H<\/jats:sub>\n                    ), and the adsorption energies of H\n                    <jats:sub>2<\/jats:sub>\n                    O and CO\n                    <jats:sub>2<\/jats:sub>\n                    for a set of 932 oxide candidates. Notably, these findings highlight BaSn\n                    <jats:sub>x<\/jats:sub>\n                    Ce\n                    <jats:sub>0.8\u2010x<\/jats:sub>\n                    Yb\n                    <jats:sub>0.2<\/jats:sub>\n                    O\n                    <jats:sub>3\u2010\u03b4<\/jats:sub>\n                    (BSCYb) as a prospective game\u2010changing contender, displaying superior proton conductivity and chemical resilience when compared to the well\u2010regarded BaZr\n                    <jats:sub>x<\/jats:sub>\n                    Ce\n                    <jats:sub>0.8\u2010x<\/jats:sub>\n                    Y\n                    <jats:sub>0.1<\/jats:sub>\n                    Yb\n                    <jats:sub>0.1<\/jats:sub>\n                    O\n                    <jats:sub>3\u2010\u03b4<\/jats:sub>\n                    (BZCYYb) series. Experimental validations substantiate the computational predictions; PCECs incorporating BSCYb as the electrolyte achieved extraordinary peak power densities in the fuel cell mode (0.52 and 1.57\u00a0W cm\n                    <jats:sup>\u22122<\/jats:sup>\n                    at 450 and 600 \u00b0C, respectively), a current density of 2.62 A cm\n                    <jats:sup>\u22122<\/jats:sup>\n                    at 1.3\u00a0V and 600 \u00b0C in the electrolysis mode while demonstrating exceptional durability for over 1000\u2010h when exposed to 50% H\n                    <jats:sub>2<\/jats:sub>\n                    O. This research underscores the transformative potential of high\u2010throughput computational techniques in advancing the field of proton\u2010conducting oxides for sustainable power generation and hydrogen production.\n                  <\/jats:p>","DOI":"10.1002\/adma.202311159","type":"journal-article","created":{"date-parts":[[2024,1,22]],"date-time":"2024-01-22T09:03:35Z","timestamp":1705914215000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":56,"title":["Harnessing High\u2010Throughput Computational Methods to Accelerate the Discovery of Optimal Proton Conductors for High\u2010Performance and Durable Protonic Ceramic Electrochemical Cells"],"prefix":"10.1002","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7053-8848","authenticated-orcid":false,"given":"Zheyu","family":"Luo","sequence":"first","affiliation":[{"name":"School of Materials Science and Engineering Georgia Institute of Technology  Atlanta GA 30332\u20100245 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xueyu","family":"Hu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering Georgia Institute of Technology  Atlanta GA 30332\u20100245 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9348-737X","authenticated-orcid":false,"given":"Yucun","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering Georgia Institute of Technology  Atlanta GA 30332\u20100245 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yong","family":"Ding","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering Georgia Institute of Technology  Atlanta GA 30332\u20100245 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weilin","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering Georgia Institute of Technology  Atlanta GA 30332\u20100245 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tongtong","family":"Li","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering Georgia Institute of Technology  Atlanta GA 30332\u20100245 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6188-2372","authenticated-orcid":false,"given":"Meilin","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering Georgia Institute of Technology  Atlanta GA 30332\u20100245 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,1,28]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2021.09.061"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2TA04282G"},{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c02403"},{"key":"e_1_2_7_2_3","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-020-0629-4"},{"key":"e_1_2_7_2_4","doi-asserted-by":"publisher","DOI":"10.1039\/D0TA11573H"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms14553"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.matsci.33.022802.091825"},{"key":"e_1_2_7_4_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.rser.2017.05.147"},{"key":"e_1_2_7_4_3","doi-asserted-by":"publisher","DOI":"10.1016\/j.pmatsci.2013.08.001"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-018-0082-6"},{"key":"e_1_2_7_5_2","doi-asserted-by":"publisher","DOI":"10.1039\/b902343g"},{"key":"e_1_2_7_6_1","first-page":"206","volume":"12","author":"Choi S.","year":"2019","journal-title":"Environ. 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