Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts.

Ato, Yoshinori; Hayashi, Akihide; Koga, Hiroaki; Tada, Kohei; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka

Ato, Yoshinori; Hayashi, Akihide; Koga, Hiroaki; Tada, Kohei; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka.

Afiliação

Ato Y; Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan.
Hayashi A; Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan.
Koga H; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto, Kyoto, 615-8245, Japan.
Tada K; Department of Energy and Environment, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka, 563-8577, Japan.
Kawakami T; Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan.
Yamanaka S; Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan.
Okumura M; Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan.

J Comput Chem ; 40(1): 222-228, 2019 01 05.

Article em En | MEDLINE | ID: mdl-30451306

Palavras-chave

DFT; T-REMD; aerobic oxidation of alcohols; polymer-stabilized Au catalyst

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Japão

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