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CeO2-Supported PdにおけるCO酸化に対する線形スケーリング関係
Jin-Xun Liu1, Yaqiong Su1, Ivo A W Filot1
1Inorganic Materials Chemistry, Department of Chemistry and Chemical Engineering , Eindhoven University of Technology , Eindhoven , 5600 MB , Netherlands.
Journal of the American Chemical Society
|March 3, 2018
まとめ
ナノ粒子触媒の理解は重要です この研究では,セリアのパラジウム酸化ナノ粒子が,金属パラジウムよりもCO酸化においてより活性であり,異質な触媒のモデリング戦略を提供している.
科学分野:
- キャタリシス
- 材料科学
- コンピュータ化学
背景:
- 反応中にサポートされるナノ粒子の構造と組成を決定することは困難です.
- 異質な触媒は,反応条件下でナノ粒子の振る舞いを理解することに依存しています.
研究 の 目的:
- 先進的な計算方法を使用してセリア (CeO2) のパラジウムクラスターの安定した構造を特定する.
- CO酸化におけるパラジウム酸化物と金属パラジウムの触媒活性を調べる.
- セリア基の金属ナノ粒子触媒のスケーリング関係を確立する.
主な方法:
- 密度関数理論 (DFT) と高度な構成サンプリング.
- モンテカルロ・シミュレーションを ギブス・アンサンブルで
- 計算された潜在エネルギー図を用いた微動力学シミュレーション
主要な成果:
- パラジウム酸化ナノ粒子は,CO酸化時にセリアに安定すると予測されています.
- パラジウム酸化物は,金属パラジウムと比較して,著しく高いCO酸化活性を示しています.
- セリアを支えるパラジウム触媒の新しいスケーリング関係が発見されました.
結論:
- パラジウムナノ粒子の酸化状態は,CO結合と触媒活性に影響する.
- パラジウムのより高い酸化は,セリアの酸素を含むCO酸化ステップを容易にする.
- この研究は,サポートされたナノ粒子触媒をモデル化するための新しい計算戦略を提供します.
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