{"id":3002,"date":"2024-11-13T19:08:14","date_gmt":"2024-11-13T10:08:14","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=3002"},"modified":"2025-07-07T14:01:57","modified_gmt":"2025-07-07T05:01:57","slug":"ammonia-synthesis-catalyst-screening","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/ammonia-synthesis-catalyst-screening\/","title":{"rendered":"\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u89e6\u5a92\u958b\u767a\u306e\u305f\u3081\u306e\u89e6\u5a92\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0"},"content":{"rendered":"<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\t\t<p><p>\u71c3\u6599\u3084\u5316\u5b66\u54c1\u306e\u751f\u7523\u3068\u5229\u7528\u3001\u6c5a\u67d3\u6d44\u5316\u306b\u304a\u3044\u3066\u4e0d\u5747\u4e00\u7cfb\u89e6\u5a92\u304c\u91cd\u8981\u306a\u5f79\u5272\u3092\u62c5\u3063\u3066\u3044\u307e\u3059\u3002\u3088\u308a\u512a\u308c\u305f\u89e6\u5a92\u3092\u898b\u3064\u3051\u308b\u305f\u3081\u306e\u65b9\u6cd5\u3068\u3057\u3066\u30d0\u30fc\u30c1\u30e3\u30eb\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u304c\u6ce8\u76ee\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u4e0d\u5747\u4e00\u7cfb\u89e6\u5a92\u306e\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3067\u6700\u3082\u6210\u529f\u3057\u305f\u65b9\u6cd5\u306e\u4e00\u3064\u306f\u3001\u30b9\u30b1\u30fc\u30ea\u30f3\u30b0\u95a2\u4fc2\u306b\u57fa\u3065\u304f\u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u306emicrokinetics\u30e2\u30c7\u30eb\u3067\u3059[1]\u3002\u3053\u306e\u65b9\u6cd5\u3067\u306f1\u3064\u3082\u3057\u304f\u306f2\u3064\u306e\u8a18\u8ff0\u5b50\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u95a2\u6570\u3068\u3057\u3066\u89e6\u5a92\u6d3b\u6027\u3092\u30d7\u30ed\u30c3\u30c8\u3057\u307e\u3059\u3002\u89e6\u5a92\u6d3b\u6027\u306f\u3001volcano\u578b\u30d7\u30ed\u30c3\u30c8\u3068\u547c\u3070\u308c\u308b\u706b\u5c71\u5f62\u306e\u5f62\u72b6\u3092\u793a\u3057\u307e\u3059\u3002\u3053\u306e\u30d7\u30ed\u30c3\u30c8\u304b\u3089\u89e6\u5a92\u6d3b\u6027\u3084\u9078\u629e\u6027\u3092\u6700\u5927\u5316\u3059\u308b\u6700\u9069\u306a\u89e6\u5a92\u306b\u95a2\u3059\u308b\u6307\u91dd\u3092\u5f97\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<br \/>\n\u4eca\u56de\u3001\u8a08\u7b97\u30b3\u30b9\u30c8\u306e\u5927\u304d\u3044DFT\u306b\u3088\u308b\u8a18\u8ff0\u5b50\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u8a08\u7b97\u3092Matlantis\u3067\u5b9f\u884c\u3059\u308b\u3053\u3068\u3067\u3001\u8d85\u9ad8\u901f\u306a\u89e6\u5a92\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u8a66\u307f\u307e\u3057\u305f\u3002\u30e2\u30c7\u30eb\u89e6\u5a92\u53cd\u5fdc\u306b\u306f\u7523\u696d\u4e0a\u6700\u3082\u91cd\u8981\u306a\u53cd\u5fdc\u306e\u4e00\u3064\u3067\u3042\u308b\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u3092\u9078\u629e\u3057\u307e\u3057\u305f\u3002Matlantis\u3092\u7528\u3044\u3066\u3001DFT\u8a08\u7b97\u7d50\u679c\u306e\u518d\u73fe\u3068\u65b0\u898f\u89e6\u5a92\u306e\u30d0\u30fc\u30c1\u30e3\u30eb\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u691c\u8a0e\u3057\u307e\u3057\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/11\/catalyst_screening_en_1.gif\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\t\t<p><p><strong>Matlantis\u7cbe\u5ea6\u691c\u8a3c<\/strong><br \/>\n\u69d8\u3005\u306a\u9077\u79fb\u91d1\u5c5e\u306b\u5438\u7740\u3057\u305f\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u306b\u95a2\u3059\u308b\u4e2d\u9593\u4f53\uff08slab, H*, N<sub>2<\/sub>*, N*, NH*, NH<sub>2<\/sub>*, NH<sub>3<\/sub>*\uff09\u3001\u9077\u79fb\u72b6\u614b(H-H*, N-N*, N-H*, NH-H*, NH<sub>2<\/sub>-H*)\u306b\u3064\u3044\u3066\u3001Matlantis\u3067\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a08\u7b97\u3057\u307e\u3057\u305f\u3002Matlantis\u3092\u7528\u3044\u3066DFT\u8a08\u7b97\u7d50\u679c[2]\u3068\u306e\u6bd4\u8f03\u3092\u884c\u3044\u307e\u3057\u305f\u3002<br \/>\n\uff08*\u8a18\u53f7\u306f\u5438\u7740\u5206\u5b50\u3092\u793a\u3057\u3001\u4f8b\u3048\u3070N*\u306f\u5438\u7740\u3057\u305fN\u539f\u5b50\u304c\u89e6\u5a92\u8868\u9762\u306b\u5438\u7740\u3057\u3066\u3044\u308b\u3053\u3068\u3092\u8868\u3057\u3066\u3044\u307e\u3059\u3002\uff09<\/p>\n<p><strong>\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u901f\u5ea6\u8a08\u7b97<\/strong><br \/>\nMatlantis\u3067\u8a08\u7b97\u3057\u305f\u30a8\u30cd\u30eb\u30ae\u30fc\u304b\u3089\u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u306eMicrokinetics\u8a08\u7b97\u3092\u884c\u3044\u3001\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u901f\u5ea6\u3092\u6c42\u3081\u307e\u3057\u305f\u3002\u8a08\u7b97\u30c4\u30fc\u30eb\u3068\u3057\u3066CatMAP[3]\u3092\u7528\u3044\u307e\u3057\u305f\u3002\u6e29\u5ea6673K, \u5168\u5727100bar, H<sub>2<\/sub>: N<sub>2<\/sub>=3:1\u30012%NH<sub>3<\/sub>\u8ee2\u5316\u6761\u4ef6\u4e0b\u306b\u3066\u8a08\u7b97\u3057\u305f\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u901f\u5ea6\u3092\u7b97\u51fa\u3057\u307e\u3057\u305f\u3002<\/p>\n<p><strong>\u89e6\u5a92\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0<\/strong><br \/>\n\u7d042000\u7a2e\u985e\u306e\u69d8\u3005\u306a\u5408\u91d1\u89e6\u5a92[4]\u4e0a\u3067\u306eN*\u5438\u7740\u30a8\u30cd\u30eb\u30ae\u30fcE<sub>N<\/sub>*, N-N*\u9077\u79fb\u72b6\u614b\u30a8\u30cd\u30eb\u30ae\u30fcE<sub>N-N<\/sub>*\u306e\u8a08\u7b97\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u305d\u3057\u3066\u3001\u8a08\u7b97\u7d50\u679c\u3092\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u901f\u5ea6\u8a08\u7b97\u3067\u69cb\u7bc9\u3057\u305f\u30de\u30c3\u30d7\u4e0a\u306b\u30d7\u30ed\u30c3\u30c8\u3059\u308b\u3053\u3068\u3067\u3001\u65b0\u898f\u89e6\u5a92\u306e\u30d0\u30fc\u30c1\u30e3\u30eb\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u884c\u3044\u307e\u3057\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/11\/catalyst_screening_2.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\t\t<p><p><strong>Matlantis\u7cbe\u5ea6\u691c\u8a3c<\/strong><br \/>\nMatlantis\u3068DFT [2]\u3067\u8a08\u7b97\u3055\u308c\u305f\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u306e\u6bd4\u8f03\u7d50\u679c\u3092\u56f3\u306b\u793a\u3057\u307e\u3059\u3002\u305d\u308c\u305e\u308c\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5024\u306f\u76f4\u7dda\u72b6\u306b\u30d7\u30ed\u30c3\u30c8\u3055\u308c\u3001\u91d1\u5c5e\u7a2e\u3001\u8868\u9762\u5316\u5b66\u7a2e\u306e\u7a2e\u985e\u306b\u95a2\u4fc2\u306a\u304fDFT\u3068\u540c\u7b49\u306e\u7cbe\u5ea6\uff08R2=0.94\uff09\u3067\u8a08\u7b97\u3067\u304d\u3001Matlantis\u306e\u9ad8\u3044\u6c4e\u7528\u6027\u3001\u7cbe\u5ea6\u304c\u793a\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n<p><strong>\u30a2\u30f3\u30e2\u30cb\u30a2\u5408\u6210\u901f\u5ea6\u8a08\u7b97<\/strong><br \/>\n\u56f3\u306e\u6a2a\u8ef8\u306fN*\u306e\u5438\u7740\u3057\u305f\u30a8\u30cd\u30eb\u30ae\u30fcE<sub>N<\/sub>*\u3001\u7e26\u8ef8\u306fN-N*\u9077\u79fb\u72b6\u614b\u306e\u30a8\u30cd\u30eb\u30ae\u30fcE<sub>N-N<\/sub>*\u3092\u8868\u3057\u3001\u30d7\u30ed\u30c3\u30c8\u306fMatlantis\u3067\u8a08\u7b97\u3057\u305f\u5404\u9077\u79fb\u91d1\u5c5e\u306eE<sub>N<\/sub>*, E<sub>N-N<\/sub>*\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002Matlantis\u3068\u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u306eMicrokinetics\u3092\u7d44\u307f\u5408\u308f\u305b\u305f\u672c\u691c\u8a0e\u306b\u304a\u3044\u3066\u3082\u5148\u884c\u6587\u732e[2]\u3068\u540c\u7b49\u306e\u7cbe\u5ea6\u3067\u8a08\u7b97\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002<\/p>\n<p><strong>\u89e6\u5a92\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0<\/strong><br \/>\nMatlantis\u306e\u9ad8\u901f\u6027\u3001\u9ad8\u7cbe\u5ea6\u3001\u6c4e\u5316\u6027\u3092\u6d3b\u304b\u3057\u3066\u3001\u7d042000\u7a2e\u985e\u306e\u69d8\u3005\u306a\u5408\u91d1\u89e6\u5a92\u4e0a\u3067\u306e\u8a18\u8ff0\u5b50\u3067\u3042\u308bEN*, EN-N*\u8a08\u7b97\u3092\u884c\u3044\u3001\u65b0\u898f\u89e6\u5a92\u306e\u30d0\u30fc\u30c1\u30e3\u30eb\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u305d\u306e\u7d50\u679c\u3001\u30a2\u30f3\u30e2\u30cb\u30a2\u306e\u751f\u6210\u306b\u5bfe\u3057\u9ad8\u6d3b\u6027\u3067\u3042\u308b\u3053\u3068\u304c\u4e88\u6e2c\u3055\u308c\u308b\u5019\u88dc\u89e6\u5a92\uff08\u8d64\u30d7\u30ed\u30c3\u30c8\uff09\u3092\u8907\u6570\u767a\u898b\u3057\u307e\u3057\u305f\u3002<br \/>\n\u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u306eMicrokinetics\u306b\u3088\u308b\u89e6\u5a92\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u306f\u5148\u884c\u7814\u7a76\u3067\u3082\u884c\u308f\u308c\u3066\u3044\u307e\u3059\u304c\u3001\u8a18\u8ff0\u5b50\u3068\u3057\u3066\u9077\u79fb\u72b6\u614b\u3092\u542b\u3080\u5834\u5408\u306b\u306f\u7279\u306b\u8a08\u7b97\u6642\u9593\u304c\u304b\u304b\u308a\u307e\u3059\u3002\u672c\u691c\u8a0e\u3067\u306fMatlantis\u306e\u9ad8\u901f\u6027\u3092\u751f\u304b\u3057\u3001\u5f93\u6765\u3088\u308a\u3082\u9ad8\u6d3b\u6027\u3068\u4e88\u6e2c\u3055\u308c\u308b\u65b0\u898f\u89e6\u5a92\u306e\u5019\u88dc\u3092\u77ed\u671f\u9593\u3067\u8907\u6570\u898b\u3064\u3051\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002\u4eca\u5f8c\u3001\u672c\u6280\u8853\u306f\u65b0\u898f\u89e6\u5a92\u63a2\u7d22\u306e\u5f37\u529b\u306a\u30c4\u30fc\u30eb\u306b\u306a\u3063\u3066\u3044\u304f\u3053\u3068\u304c\u671f\u5f85\u3055\u308c\u307e\u3059\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/11\/catalyst_screening_3-1.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"368\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/11\/catalyst_screening_4-1024x368.png\" alt=\"\" class=\"wp-image-3022\"\/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u6761\u4ef6<\/h2>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"509\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/11\/catalyst_screening_5-1024x509.png\" alt=\"\" class=\"wp-image-3036\"\/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n<small>[1] Yue Xu et. al., New J. Phys., 15 12521, (2013)<\/small>\n\n<small>[2] Tao Wang et. al., PNAS, 118, (2021)<\/small>\n\n<small>[3] A.J. Medford et. al., Catalysis Letters, 145, 3, 794-807(2015)<\/small>\n\n<small>[4] Osman Mamun et. al., SCIENTIFIC DATA, 6:76, (2019)<\/small>\n\n\n<h2 class=\"wp-block-heading\">\u4e8b\u4f8b\u63d0\u4f9b\u8005\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb<\/h2>\n\n\n\n<!-- \u30d7\u30ed\u30d5\u30a3\u30fc\u30eb\u7d39\u4ecb -->\n          <div class=\"company-profile\">\n            <div class=\"company-profile__content\">\n              <h2 class=\"company-profile__name\">\uff25\uff2e\uff25\uff2f\uff33\u682a\u5f0f\u4f1a\u793e<\/h2>\n            <\/div>\n            <div class=\"company-profile__media\">\n              <img decoding=\"async\" src=\"\/wp-content\/uploads\/2022\/06\/Z_1.png\" alt=\"\u4f01\u696d\u30ed\u30b4\">\n            <\/div>\n          <\/div>\n          <!-- \u3053\u3053\u307e\u3067\u3000\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb\u7d39\u4ecb -->\n","protected":false},"featured_media":3042,"template":"","meta":{"_acf_changed":false},"calculation_category":[11],"class_list":["post-3002","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-catalysts"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/3002","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/calculation"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/3042"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=3002"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=3002"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}