{"id":146,"date":"2022-03-15T15:11:35","date_gmt":"2022-03-15T19:11:35","guid":{"rendered":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/?p=146"},"modified":"2022-03-15T15:37:11","modified_gmt":"2022-03-15T19:37:11","slug":"selective-oxidation-of-ammonia-on-ruo2110","status":"publish","type":"post","link":"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/selective-oxidation-of-ammonia-on-ruo2110\/","title":{"rendered":"Selective oxidation of ammonia on RuO2(110)"},"content":{"rendered":"\n<div class=\"wp-block-image\"><figure class=\"alignright size-full\"><img decoding=\"async\" width=\"355\" height=\"183\" data-src=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2022\/03\/1d-chain.jpg\" alt=\"1D chain of Ru cus sites\" class=\"wp-image-147 lazyload\" data-srcset=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2022\/03\/1d-chain.jpg 355w, https:\/\/sciences.ucf.edu\/physics\/rahman-group\/wp-content\/uploads\/sites\/40\/2022\/03\/1d-chain-300x155.jpg 300w\" data-sizes=\"(max-width: 355px) 100vw, 355px\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMSIgaGVpZ2h0PSIxIiB4bWxucz0iaHR0cDovL3d3dy53My5vcmcvMjAwMC9zdmciPjwvc3ZnPg==\" style=\"--smush-placeholder-width: 355px; --smush-placeholder-aspect-ratio: 355\/183;\" \/><\/figure><\/div>\n\n\n\n<p>We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO<sub>2<\/sub>(110). Our KMC simulations of 18 reactions among NH<sub>x<\/sub>&nbsp;(x=0-3) and OH<sub>x<\/sub>&nbsp;(x=0-2) species on RuO<sub>2<\/sub>(110) show 93% selectivity for NO, in close agreement with experiment (~95%). The chief factor in the high selectivity for NO on the RuO<sub>2<\/sub>(110) surface is the significantly reduced N diffusion (via N blocking) caused &#8230;<\/p>\n\n\n\n<p>This work has been reported on the Journal of Catalysis [S. Hong, A. Karim, T. S. Rahman, K. Jacobi, G. Ertl,&nbsp;<a href=\"http:\/\/dx.doi.org\/10.1016\/j.jcat.2010.09.029\" target=\"_blank\" rel=\"noreferrer noopener\">J. Catal.&nbsp;<strong>276<\/strong>&nbsp;371 (2010)<\/a>]<\/p>\n","protected":false},"excerpt":{"rendered":"<p>We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). Our KMC simulations of 18 reactions among NHx&nbsp;(x=0-3) and OHx&nbsp;(x=0-2) species on RuO2(110) show 93% selectivity for NO, in close agreement with experiment (~95%). The chief &#8230; <a title=\"Selective oxidation of ammonia on RuO2(110)\" class=\"read-more\" href=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/selective-oxidation-of-ammonia-on-ruo2110\/\" aria-label=\"Read more about Selective oxidation of ammonia on RuO2(110)\">Read more<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":"","_links_to":"","_links_to_target":""},"categories":[4],"tags":[],"class_list":["post-146","post","type-post","status-publish","format-standard","hentry","category-home-slider"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.2 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Selective oxidation of ammonia on RuO2(110) - Professor Talat S. Rahman<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/sciences.ucf.edu\/physics\/rahman-group\/selective-oxidation-of-ammonia-on-ruo2110\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Selective oxidation of ammonia on RuO2(110) - Professor Talat S. Rahman\" \/>\n<meta property=\"og:description\" content=\"We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). Our KMC simulations of 18 reactions among NHx&nbsp;(x=0-3) and OHx&nbsp;(x=0-2) species on RuO2(110) show 93% selectivity for NO, in close agreement with experiment (~95%). The chief ... 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