{"id":1933,"date":"2025-07-20T06:54:24","date_gmt":"2025-07-20T06:54:24","guid":{"rendered":"https:\/\/jjeci.net\/?p=1933"},"modified":"2025-08-07T05:46:01","modified_gmt":"2025-08-07T05:46:01","slug":"atomistic-thermodynamics-of-water-over-actinide-oxide-surfaces-implications-on-stabilities-and-morphologies","status":"publish","type":"post","link":"https:\/\/jjeci.net\/index.php\/2025\/07\/20\/atomistic-thermodynamics-of-water-over-actinide-oxide-surfaces-implications-on-stabilities-and-morphologies\/","title":{"rendered":"Atomistic Thermodynamics of Water over Actinide Oxide\u00a0 Surfaces: Implications on Stabilities and Morphologies"},"content":{"rendered":"\n<p class=\"has-black-color has-text-color has-link-color wp-elements-c04ad5d0e2e8bf2a0b76d859cb1dea4e\">Authors: <strong><strong><strong><strong><strong><strong>Niveen W. Assaf, Ibukun Oluwoye, Ali Marashdeh<\/strong><\/strong><\/strong><\/strong><\/strong><\/strong> <strong><strong><strong><strong><strong><strong>and Ali Elrashidi<\/strong><\/strong><\/strong><\/strong><\/strong><\/strong><\/p>\n\n\n\n<p>DOI:\u00a0<a href=\"https:\/\/doi.org\/10.48103\/jjeci8202025\">https:\/\/doi.org\/10.48103\/jjeci8202025<\/a><\/p>\n\n\n\n<p><a href=\"http:\/\/jjeci.net\" data-type=\"link\" data-id=\"jjeci.net\">JORDANIAN JOURNAL OF ENGINEERING AND CHEMICAL INDUSTRIES (JJECI)<\/a><\/p>\n\n\n\n<p>Pages: : 214-226<\/p>\n\n\n\n<figure class=\"wp-block-image size-full is-resized\"><a href=\"https:\/\/jjeci.net\/wp-content\/uploads\/2025\/07\/jjeci25-115.pdf\"><img loading=\"lazy\" decoding=\"async\" width=\"512\" height=\"512\" src=\"https:\/\/jjeci.net\/wp-content\/uploads\/2025\/03\/545456564.png\" alt=\"\" class=\"wp-image-1705\" style=\"width:50px\" srcset=\"https:\/\/jjeci.net\/wp-content\/uploads\/2025\/03\/545456564.png 512w, https:\/\/jjeci.net\/wp-content\/uploads\/2025\/03\/545456564-300x300.png 300w, https:\/\/jjeci.net\/wp-content\/uploads\/2025\/03\/545456564-150x150.png 150w\" sizes=\"auto, (max-width: 512px) 100vw, 512px\" \/><\/a><\/figure>\n\n\n\n<div style=\"height:74px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n<p><strong>Highlights<\/strong><\/p>\n<ul>\n<li>Stability of water over actinide oxides was revealed.<\/li>\n<li>Dissociative adsorption is predominant on (100) and (110) surfaces.<\/li>\n<li>(111) surfaces were found to have a stable mixed water layer.<\/li>\n<li>Nanoparticles will adopt octahedral and truncated-octahedral shapes in moist media.<\/li>\n<li>The study provides insights into corrosion and catalysis.<\/li>\n<\/ul>\n<p style=\"text-align: center;\"><strong> <img loading=\"lazy\" decoding=\"async\" class=\"alignnone  wp-image-2112\" src=\"https:\/\/jjeci.net\/wp-content\/uploads\/2025\/07\/Capture115-1-300x196.jpg\" alt=\"\" width=\"354\" height=\"231\" srcset=\"https:\/\/jjeci.net\/wp-content\/uploads\/2025\/07\/Capture115-1-300x196.jpg 300w, https:\/\/jjeci.net\/wp-content\/uploads\/2025\/07\/Capture115-1-165x109.jpg 165w, https:\/\/jjeci.net\/wp-content\/uploads\/2025\/07\/Capture115-1-179x116.jpg 179w, https:\/\/jjeci.net\/wp-content\/uploads\/2025\/07\/Capture115-1.jpg 599w\" sizes=\"auto, (max-width: 354px) 100vw, 354px\" \/><\/strong><\/p>\n<p><strong>\u00a0<\/strong><\/p>\n<p><strong>Abstract<\/strong><\/p>\n<p>The surface free energy diagrams of water adsorption on the low-index surfaces of UO<sub>2<\/sub> and PuO<sub>2<\/sub> were calculated using the ab initio atomistic thermodynamics technique. The phase diagrams of both UO<sub>2<\/sub>(100) and PuO<sub>2<\/sub>(100) surfaces show that the dissociative H-OH adsorption of water exhibits higher stability for all applied coverages. Chemical potential, with PuO<sub>2<\/sub>(100) stabilizing hydroxylated structures at lower chemical potentials than UO<sub>2<\/sub>(100). On the (110) surfaces, dissociative adsorption is also preferred, but with reduced reactivity compared to (100); UO<sub>2<\/sub>(110) supports hydroxylation at lower chemical potentials than PuO<sub>2<\/sub>(110), indicating a greater tendency for early-stage protonation. On the closed-packed (111) surfaces, the stability diagrams revealed that only a mixed monolayer containing both molecular and dissociated water becomes stable, and only under more humid or elevated temperature conditions. The mixed adsorption phase on PuO<sub>2<\/sub>(111) becomes stable at a lower chemical potential relative to UO<sub>2<\/sub>(111), indicating slightly higher reactivity. The equilibrium morphology of UO<sub>2<\/sub> and PuO<sub>2<\/sub> nanoparticles in humid environments were predicted using the Wulff construction. The results showed that the (111) facets dominate across the full range of water chemical potentials, yielding octahedral nanoparticles. For PuO<sub>2<\/sub>, a transition to truncated octahedral was observed \u00a0eV due to the emergence of (110) facets. These findings clarify the role of thermodynamic and kinetic variables affecting water interactions with actinide oxides, pertinent to corrosion, catalysis, and the performance of nuclear materials.<\/p>\n<p><strong>Paper type<\/strong>: Research Paper.<\/p>\n<p><strong>Keywords: <\/strong>uranium dioxide, plutonium dioxide, adsorption; DFT, wulff construction, stability, thermodynamic.<\/p>\n<p><strong>\u00a0<\/strong><strong>Citation: <\/strong>Assaf, N., W., Oluwoye, I., Marashdeh, A., and Elrashidi, A. &#8220;Atomistic thermodynamics of water over actinide oxide\u00a0 surfaces: implications on stabilities and morphologies\u201d <em>Jordanian Journal of Engineering and Chemical Industries<\/em>, Vol. 8, No.2, pp:214-226 (2025).<\/p>\n<p><strong>\u00a0<\/strong><\/p>\n\n\n<div style=\"height:57px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<div class=\"wp-block-pdf-viewer-block-standard\" style=\"text-align:left\"><div class=\"uploaded-pdf\"><a href=\"https:\/\/jjeci.net\/wp-content\/uploads\/2025\/07\/jjeci25-115.pdf\" data-width=\"\" data-height=\"\"><\/a><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>Authors: Niveen W. Assaf, Ibukun Oluwoye, Ali Marashdeh and Ali Elrashidi DOI:\u00a0https:\/\/doi.org\/10.48103\/jjeci8202025 JORDANIAN JOURNAL OF ENGINEERING AND CHEMICAL INDUSTRIES (JJECI) Pages: : 214-226 Highlights Stability of water over actinide oxides was revealed. Dissociative adsorption is predominant on (100) and (110) surfaces. (111) surfaces were found to have a stable mixed water layer. Nanoparticles will adopt &#8230;<\/p>\n","protected":false},"author":1,"featured_media":1935,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[65,67],"tags":[],"class_list":{"0":"post-1933","1":"post","2":"type-post","3":"status-publish","4":"format-standard","5":"has-post-thumbnail","7":"category-65","8":"category-volume-8-issue-2"},"_links":{"self":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts\/1933","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/comments?post=1933"}],"version-history":[{"count":8,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts\/1933\/revisions"}],"predecessor-version":[{"id":2531,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts\/1933\/revisions\/2531"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/media\/1935"}],"wp:attachment":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/media?parent=1933"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/categories?post=1933"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/tags?post=1933"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}