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水相におけるPtとNi触媒によるフェノル水素化の第一原理研究

Yeohoon Yoon¹, Roger Rousseau, Robert S Weber

¹Institute for Integrated Catalysis, Pacific Northwest National Laboratory , Richland, Washington 99352, United States.

Journal of the American Chemical Society

|July 3, 2014

まとめ

水相はプラチナ (Pt) とニッケル (Ni) 触媒の電子構造を大幅に変化させ,フェノルの吸収エネルギーを低下させ,水素化中にケトン形成を促進します. これは,液体環境における触媒性能に影響を及ぼします.

科学分野:

表面化学について
カタリシスカタリシスカタリシス
コンピューティング・ケミストリー

背景:

フェノール水素化は化学合成において極めて重要です.
溶媒が触媒に与える影響を理解することは,プロセスの最適化に不可欠です.
以前の研究は,しばしばガス相反応に焦点を当て,液相の複雑性を無視していた.

研究の目的:

PtおよびNi触媒に対するフェノール水素化に対する水相の影響を調査する.
液体の水中の金属表面の電子構造の変化を解明する.
これらの変化がフェノルの吸収と反応経路に与える影響を決定する.

主な方法:

密度関数理論に基づくアビニシオ分子動力学 (AIMD) 計算.
Pt{111}とNi{111}の表面でのフェノール吸収と水素化のシミュレーション.
流動水環境と真空環境における触媒行動の比較.

主要な成果:

液体の水は金属表面から反射し,作業機能を約1 eV低下させます.
下の作業機能は金属の還元強度を高め,フェノルの吸収エネルギーを減少させます.
水中の環境は,中間物質のケト/エノルイソメリゼーションによるケトン形成を好みます.

結論:

水相はPtとNi触媒の電子特性を大きく変化させる.
溶解効果は反応エネルギーを変えて,ケトン形成のような特定の反応経路を好む.
この発見は,液相アプリケーションの効率的な水素化触媒の設計に極めて重要です.

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