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Thermochemistry of Elementary Reactions in Water–Gas Shift Reaction on Ni(111): An Ab Initio Study

A comprehensive thermodynamic study of the water–gas shift (WGS) reaction was performed using density functional theory (DFT). Chemisorption involves the formation of new chemical bonds between adsorbed species and atoms of the substrate. Adsorbates dissociate on the metal surface because of weaker...

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Principais autores: Neeraj Mishra, Menka Sharma
פורמט: Artigo
שפה:Inglês
יצא לאור: World Scientific Publishing 2023-01-01
סדרה:Materials Open
נושאים:
Water-gas shift reaction
Ni(111)
thermochemistry
catalytic reactions
גישה מקוונת:https://www.worldscientific.com/doi/10.1142/S281108622350005X
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