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Updated: Jun 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

移行金属におけるエタノール分解のモデリング:スケーリングとブロンステッド-エヴァンス-ポランニーの関係を組み合わせて適用する

P Ferrin1, D Simonetti, S Kandoi

  • 1Department of Chemical and Biological Engineering, University of Wisconsin Madison, 1415 Engineering Drive, Madison, Wisconsin 53706, USA.

Journal of the American Chemical Society
|April 2, 2009
PubMed
まとめ

触媒設計のための密度関数理論 (DFT) の計算は,計算上高価である. この研究では,DFTを簡素化するために,Brønsted-Evans-Polanyi (BEP) 相関とスケーリング関係を使用して,エタノール分解の触媒活性と選択性の効率的な予測を可能にします.

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