Theoretical study on elucidation of the mechanism of oxygen reduction reaction and development of carbon alloy electrodes.

阐明氧还原反应机理及碳合金电极开发的理论研究。

• 批准号: 23560934
• 负责人: KOBAYASHI Hisayoshi
• 金额: $ 3.58万
• 依托单位: Kyoto Institute of Technology
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2013
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23560934/
• 关键词: 燃料電池; 炭素電極; 密度汎関数法; 酸素還元反応; 含窒素炭素電極; DFT計算; 電気化学への応用; グラフェン; 密度汎関数法計算

Oxygen reduction reaction on carbon alloy electrodes was investigated at the elementary step level using the density functional method calculation and model molecules for graphene such as coronene. Oxygen molecule is not adsorbed on unsubstituted graphene but is adsorbed on nitrogen substituted graphene through the interactions of unpaired electrons. Adsorption depends on the magnitude of unpaired electrons, and is stronger at the peripheral sites than at the inner sites within molecules. This is explained in terms of flexibility of the hybridization change from sp2+p to sp3, the latter can make a stronger bonding with oxygen molecules.

采用密度泛函方法，以晕苯等石墨烯模型分子为研究对象，对碳合金电极上的氧还原反应进行了基元级研究。氧分子不吸附在未取代的石墨烯上，而是通过未成对电子的相互作用吸附在氮取代的石墨烯上。吸附取决于未成对电子的大小，并且在分子内的外围位点比内部位点更强。这可以用从sp2+p到sp3的杂化变化的灵活性来解释，后者可以与氧分子形成更强的键合。

项目成果

A Density Functional Theory Study of Chemical Functionalization of Carbon Nanotubes; Toward Site Selective Functionalization Carbon Nanotube. In Electronic Properties of Carbon Nanotubes

碳纳米管化学功能化的密度泛函理论研究；

• 发表时间: 2011
• 作者: Yumura;Takashi
• 通讯作者: Takashi

Photo-assisted cyanation of transition metal nitrates coupled with room temperature C-C bond cleavage of acetonitrile.

• DOI: 10.1039/c2cc37277k
• 发表时间: 2013-02
• 期刊: Chemical communications
• 影响因子: 4.9
• 作者: Shihui Zou;Renhong Li;Hisayoshi Kobayashi;Juanjuan Liu;Jie Fan

CN修飾白金電極におけるO2,COおよびCH3OH分解反応のDFT計算

CN 修饰铂电极上 O2、CO 和 CH3OH 分解反应的 DFT 计算

• 发表时间: 2013
• 作者: 藤原一彰、小林久芳、Li Renhong;Fan Jie;山邊時雄
• 通讯作者: 山邊時雄

DFT Study of Oxygen Reduction Reaction on N-substituted Carbon Electrodes. Adsorption, ICC3: Symposium9A : Ceramics for Electricity Energy Conversion and Storage IOP Publishing IOP Conf.Series

N取代碳电极上氧还原反应的DFT研究。

• 发表时间: 2011
• 期刊: Materials Scienceand Engineering
• 作者: Hisayoshi Kobayashi;Nakzono Tomoya;Soichi Miyazaki;Toshiko Miura;Nobuyuki Takeuchi;and Tokio Yamabe
• 通讯作者: and Tokio Yamabe

CN修飾白金電極におけるO_2,COおよびCH_3OH分解反応のDFT計算

CN修饰铂电极上O_2、CO和CH_3OH分解反应的DFT计算

• 发表时间: 2013
• 作者: 藤原一彰;小林久芳;Li Renhong;Fan Jie;山邊時雄
• 通讯作者: 山邊時雄