How to get rid of imaginary frequencies within ONIOM geometry optimizations: A DFT study on the effect of basis set and link atom distances in Cu-ZSM-5 DOI
Michele De Rosa, Simone Morpurgo

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1242, P. 114956 - 114956

Published: Nov. 1, 2024

Language: Английский

Halloysite Clay Nanotubes for Catalytic Conversion of Biomass: Synergy between Computational Modeling and Experimental Studies DOI
Lorenzo Lisuzzo,

Ludovico Guercio,

Giuseppe Cavallaro

et al.

ACS Catalysis, Journal Year: 2024, Volume and Issue: unknown, P. 18167 - 18203

Published: Nov. 24, 2024

Halloysite clay nanotubes (HNTs) are emerging nanomaterials for numerous environmental applications, including catalysis and biomass valorization. The efficacy of halloysite as a nanoplatform the catalytic conversion can be accurately evaluated by combined approaches based on experimental investigations computational modeling. Recently, many efforts have been made to properly describe most peculiar features focusing its structural interfacial through studies, which challenging natural nanoparticles yet crucial design novel catalysts exploited in conversion. Within this framework, review critically extensively discusses recent advancements related use different processes, such enzymatic reactions, precious- nonprecious-metal- alloy-catalyzed acid-activated mechanisms. research gap modeling chemical occurring surfaces is highlighted throughout review, together with latest achievements. To optimize efficiency halloysite-based materials valorization, future should focus implementation data calculations provided proper models synergistic approach.

Language: Английский

Citations

5
Sulphated zirconia on cyclodextrin nanosponge: A carbohydrate-based catalyst for conversion of mono-saccharides to 5-hydroxymethylfurfural DOI

Sohaila Yaghoubi,

Azita Jahanian,

Samahe Sadjadi

et al.

Carbohydrate Polymers, Journal Year: 2024, Volume and Issue: 350, P. 123053 - 123053

Published: Nov. 21, 2024

Language: Английский

Citations

2
Smaller ZIF-67-Ni derived composites supported on halloysites as superior one-dimensional bimetallic catalyst for synergistic reduction of nitroaromatics DOI
Jiasheng Fang,

Zhenting Huang,

Shuo Zhao

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 703, P. 135279 - 135279

Published: Sept. 6, 2024

Language: Английский

Citations

1
How to get rid of imaginary frequencies within ONIOM geometry optimizations: A DFT study on the effect of basis set and link atom distances in Cu-ZSM-5 DOI
Michele De Rosa, Simone Morpurgo

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1242, P. 114956 - 114956

Published: Nov. 1, 2024

Language: Английский

Citations

0