Molecular Adsorption Kinetics: Nonlinear Entropy-Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides

Peng, C; Chen, JF; Hu, PJ; Wang, HF

Wang, HF (corresponding author), East China Univ Sci & Technol, Key Lab Adv Mat, Ctr Computat Chem, Shanghai 200237, Peoples R China.; Wang, HF (corresponding author), East China Univ Sci & Technol, Res Inst Ind Catalysis, Shanghai 200237, Peoples R China.

JOURNAL OF PHYSICAL CHEMISTRY C, 2021; 125 (20): 10974

Abstract

Quantifying the molecular adsorption/ desorption rate is vital in ascertaining the catalytic activity/mechanism but falls far short of expectations, l......

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