{"id":2172,"date":"2021-10-05T07:40:38","date_gmt":"2021-10-05T05:40:38","guid":{"rendered":"https:\/\/site.uit.no\/nordco2\/?p=2172"},"modified":"2024-10-11T12:21:13","modified_gmt":"2024-10-11T10:21:13","slug":"research-article-university-of-iceland","status":"publish","type":"post","link":"https:\/\/site.uit.no\/nordco2\/2021\/10\/05\/research-article-university-of-iceland\/","title":{"rendered":"Research Article: University of Iceland"},"content":{"rendered":"<p>NordCO<sub>2<\/sub> PhD student Narges Atrak has worked together with Ebrahim Tayyebi under the supervision of Prof. Egill Sk\u00falasson to study the\u00a0stability of intermediates in CO<sub>2<\/sub>\u00a0reduction reaction and the competing hydrogen evolution reaction using DFT calculations. Congratulations to all authors!<\/p>\n<p><img fetchpriority=\"high\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/ars.els-cdn.com\/content\/image\/1-s2.0-S0169433221020882-ga1_lrg.jpg\" width=\"499\" height=\"331\" \/><\/p>\n<p><strong>Title:<\/strong><br \/>\n<span class=\"title-text\">Effect of co-adsorbed water on electrochemical CO<sub>2<\/sub>\u00a0reduction reaction on transition metal oxide catalysts<\/span><\/p>\n<p><strong>Abstract:<\/strong><br \/>\nDensity functional theory calculations are utilized to understand the effect of solvent on the stability of intermediates in CO<sub>2<\/sub>\u00a0reduction reaction (CO<sub>2<\/sub>RR) toward methanol and formic acid formation and the competing hydrogen evolution reaction (HER) on twelve rutile (110) transition metal dioxide (TMO) surfaces. To study the solvent effect, one monolayer of water is included in the free energy calculations of adsorbates in CO<sub>2<\/sub>RR and HER and compared with the results when water is absent. The emphasis is on the catalytic trends where limiting potential volcano plots for the products are obtained through the scaling relations of adsorbates. We find that cooperative adsorbed (co-adsorbed) water changes the overpotentials for the formation of formic acid and methanol, ranging from 0.2 to 0.5\u00a0V. Moreover, co-adsorbed water destabilizes HCOOH on TMOs (except for IrO<sub>2<\/sub>\u00a0and ZrO<sub>2<\/sub>) and therefore the selectivity is shifted more toward formic acid compared to methanol when the model system is improved. We confirm recent experimental observations that the RuO<sub>2<\/sub>\u00a0catalyst is selective toward HER. Furthermore, NbO<sub>2<\/sub>\u00a0is predicted to be selective toward formic acid and methanol formation while other TMOs such as MoO<sub>2<\/sub>, ZrO<sub>2<\/sub>\u00a0and OsO<sub>2<\/sub>\u00a0are predicted to reduce CO<sub>2<\/sub>\u00a0to CO on their surfaces.<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>NordCO2 PhD student Narges Atrak has worked together with Ebrahim Tayyebi under the supervision of Prof. Egill Sk\u00falasson to study the\u00a0stability of intermediates in CO2\u00a0reduction &hellip;<\/p>\n","protected":false},"author":514,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0,"footnotes":""},"categories":[8],"tags":[],"class_list":["post-2172","post","type-post","status-publish","format-standard","hentry","category-research"],"_links":{"self":[{"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/posts\/2172","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/users\/514"}],"replies":[{"embeddable":true,"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/comments?post=2172"}],"version-history":[{"count":1,"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/posts\/2172\/revisions"}],"predecessor-version":[{"id":2173,"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/posts\/2172\/revisions\/2173"}],"wp:attachment":[{"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/media?parent=2172"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/categories?post=2172"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/site.uit.no\/nordco2\/wp-json\/wp\/v2\/tags?post=2172"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}