Themed collection Virtual Collections—Simulation

2 items
Open Access Paper

Theoretical insights into NH3 absorption mechanisms with imidazolium-based protic ionic liquids

NH3 absorption in [BIm][Tf2N] is governed by hydrogen bonds between NH3 and the protic site on the cation and considerable effects of anions due to their interaction with the protic site.

Graphical abstract: Theoretical insights into NH3 absorption mechanisms with imidazolium-based protic ionic liquids
From the themed collection: Virtual Collections—Seperation
Open Access Paper

Co and Ni single sites on the (111)n surface of γ-Al2O3 – a periodic boundary DFT study

Coordination of Co and Ni single-atom on the most active tri-coordinated Al/Metal single-site (111)n surface of γ-Al2O3 leads to stable electron configuration of d7 for Co and d8 for Ni on the surface of γ-Al2O3.

Graphical abstract: Co and Ni single sites on the (111)n surface of γ-Al2O3 – a periodic boundary DFT study
From the themed collection: Virtual Collections—Simulation
2 items

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This colletion features the articles on simulation published by Industrial Chemistry and Materials. Welcome to read!

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