{"created":"2023-07-27T07:29:43.455182+00:00","id":210,"links":{},"metadata":{"_buckets":{"deposit":"0ee48733-70c9-436a-8129-e4eff9e34778"},"_deposit":{"created_by":20,"id":"210","owners":[20],"pid":{"revision_id":0,"type":"depid","value":"210"},"status":"published"},"_oai":{"id":"oai:doshisha.repo.nii.ac.jp:00000210","sets":["4040:4092:4095","4251:8316:8317:8320"]},"author_link":["265","450","266","267"],"item_1693812954976":{"attribute_name":"出版者タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_1694491173138":{"attribute_name":"権利者情報","attribute_value_mlt":[{"rightHolderNames":[{"rightHolderLanguage":"ja","rightHolderName":"同志社大学エネルギー変換研究センター"},{"rightHolderLanguage":"en","rightHolderName":"Research Center for Energy Conversion System of Doshisha University"}]}]},"item_2_biblio_info_14":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2004-07-17","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"38","bibliographicPageStart":"33","bibliographic_titles":[{"bibliographic_title":"研究成果報告書(2003年度)","bibliographic_titleLang":"ja"}]}]},"item_2_description_12":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"CO reactions have been demonstrated using a hybrid simulation of quantum chemical (DV‐Xαmethod) and molecular dynamics calculations on Pt metal surface and around grain boundaries of Ni‐YSZ cermet. Band structural changes for CO adsorptions on Pt surface showed a strong interaction between C and Pt atoms. An orverlap between C 2p and Zr 5p orbital on the Ni‐YSZ cermet surface was obtained in the present calculation. However, CO showed a soft adsorption on Ni metal surface. Interatomic potentials for the molecular dynamics simulation were determined by the analysis of electron distributions of CO on the Pt surface. Then,the molecular reacted with O2 and CO2 desorption was simulated.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_2_description_26":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_2_identifier_registration":{"attribute_name":"ID登録","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.14988/re.2017.0000015819","subitem_identifier_reg_type":"JaLC"}]},"item_2_publisher_15":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"同志社大学エネルギー変換研究センター","subitem_publisher_language":"ja"}]},"item_2_publisher_16":{"attribute_name":"出版者（英）","attribute_value_mlt":[{"subitem_publisher":"Research Center for Energy Conversion System of Doshisha University","subitem_publisher_language":"en"}]},"item_2_select_10":{"attribute_name":"所属機関識別子種別","attribute_value_mlt":[{"subitem_select_item":"kakenhi"}]},"item_2_select_11":{"attribute_name":"所属機関識別子","attribute_value_mlt":[{"subitem_select_item":"34310"}]},"item_2_subject_28":{"attribute_name":"日本十進分類法","attribute_value_mlt":[{"subitem_subject":"571.2","subitem_subject_scheme":"NDC"}]},"item_2_text_8":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_language":"ja","subitem_text_value":"白川, 善幸 / 同志社大学工学部"},{"subitem_text_language":"ja","subitem_text_value":"茂内, 晋 / 同志社大学工学部"},{"subitem_text_language":"ja","subitem_text_value":"下坂, 厚子 / 同志社大学工学部"},{"subitem_text_language":"ja","subitem_text_value":"日高, 重助 / 同志社大学工学部"}]},"item_2_text_9":{"attribute_name":"著者所属（英）","attribute_value_mlt":[{"subitem_text_language":"en","subitem_text_value":"Doshisha University"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"白川, 善幸","creatorNameLang":"ja"},{"creatorName":"シラカワ, ヨシユキ","creatorNameLang":"ja-Kana"},{"creatorName":"Shirakawa, Yoshiyuki","creatorNameLang":"en"}],"nameIdentifiers":[{},{},{}]},{"creatorNames":[{"creatorName":"茂内, 晋","creatorNameLang":"ja"},{"creatorName":"シゲナイ, シン","creatorNameLang":"ja-Kana"},{"creatorName":"Shigenai, Shin","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"下坂, 厚子","creatorNameLang":"ja"},{"creatorName":"シモサカ, アツコ","creatorNameLang":"ja-Kana"},{"creatorName":"Shimosaka, Atsuko","creatorNameLang":"en"}],"nameIdentifiers":[{},{},{}]},{"creatorNames":[{"creatorName":"日高, 重助","creatorNameLang":"ja"},{"creatorName":"ヒダカ, ジュウスケ","creatorNameLang":"ja-Kana"},{"creatorName":"Hidaka, Jusuke","creatorNameLang":"en"}],"nameIdentifiers":[{},{},{},{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2010-11-25"}],"displaytype":"detail","filename":"r004000120008.pdf","filesize":[{"value":"328.1 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"r004000120008.pdf","url":"https://doshisha.repo.nii.ac.jp/record/210/files/r004000120008.pdf"},"version_id":"202b4458-3850-4023-a6ae-9892e097b515"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"DV-Xa method","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Molecular Dynamics Simulation","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"CO reaction","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Adsorption","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Ni-YSZ cermet","subitem_subject_language":"en","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"research report","resourceuri":"http://purl.org/coar/resource_type/c_18ws"}]},"item_title":"Ni-YSZサーメット燃料極粒界近傍におけるCO反応の量子化学計算","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Ni-YSZサーメット燃料極粒界近傍におけるCO反応の量子化学計算","subitem_title_language":"ja"},{"subitem_title":"Ni-YSZ サーメット ネンリョウキョク リュウカイ キンボウ ニオケル CO ハンノウ ノ リョウシ カガク ケイサン","subitem_title_language":"ja-Kana"},{"subitem_title":"Quantum Chemical Calculation of CO Reactions at Grain Boundaries of the Ni-YSZ Cermet Electrode","subitem_title_language":"en"}]},"item_type_id":"2","owner":"20","path":["4095","8320"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2010-11-25"},"publish_date":"2010-11-25","publish_status":"0","recid":"210","relation_version_is_last":true,"title":["Ni-YSZサーメット燃料極粒界近傍におけるCO反応の量子化学計算"],"weko_creator_id":"20","weko_shared_id":-1},"updated":"2023-10-31T06:34:42.380368+00:00"}