A dispersion-corrected DFT method for zeolite-based CO2/N2 separation: Assessment and application

F Delachaux, EP Hessou, C Vallières… - Journal of …, 2023 - Elsevier
In occupational risk prevention, it has become a priority to capture gaseous species in
exhaust fumes from anthropogenic sources such as diesel/gasoline engines, coal power …

New insights into the mechanisms of TiB2 (001) thermal oxidation combining molecular dynamics and density functional theory calculations

H Jabraoui, A Alpuche, C Rossi, A Esteve - Acta Materialia, 2024 - Elsevier
Using reactive force field molecular dynamics and Density Functional Theory, this study
unravels the early stages of TiB 2 oxidation. Overall, it is found that the TiB 2 boron sheets …

Intermolecular hydrogen transfer reactions as key stages in the catalytic cracking: achievements and outlook

OV Potapenko, VP Doronin, TP Sorokina… - Russian Chemical …, 2023 - elibrary.ru
The review summarizes and critically analyzes the results of exploratory and basic studies
carried out mainly in the last 10 years concerning the mechanism and role of hydrogen …

[HTML][HTML] LaMn1-xCoxO3 perovskite-like doped and impregnated with Cu for the enhancement of toluene total oxidation

A Santamaria, C Méndez-A, J Gallego - Applied Surface Science, 2024 - Elsevier
Perovskite-like materials have gained great interest and importance due to their wide range
of applications, especially in the context of the world of sustainability. In this study, the effect …

Impact of Sn doping on the hydrogen detection characteristics of ZnO thin films: Insights from experimental and DFT combination

A Daouli, H Jabraoui, B Hartiti, A Bouich… - Applied Surface …, 2022 - Elsevier
The development of efficient chemical sensors based on semiconductor oxides is a major
challenge. Low-cost equipment fabrication with a high sensor response towards H 2 was the …

Dealuminated Zeolite Y/SnO2 Nanoparticle Hybrid Sensors for Detecting Trace Levels of Propanol as a Lung Cancer Biomarker

M Kumar, AEL Mohajir, F Berger… - ACS Applied Nano …, 2022 - ACS Publications
Detection of lung cancer biomarkers (LCBs) from exhaled breath in the early stage can
lower lung cancer mortality. We report a highly sensitive dealuminated zeolite Y (DaY)/SnO2 …

Adsorption-Mediated n-Type ZnO Surface Reconstruction for Optically Enhanced Volatile Organic Compound Sensing

S Nag, S Dey, D Das, PK Guha - ACS Applied Electronic Materials, 2022 - ACS Publications
Specific volatile organic compounds (VOCs), abundant in indoor air, go unestimated due to
the unavailability of specific detectors. Here, we have demonstrated n-type ZnO nanoforest …

Bimetallic copper-silver systems supported on natural clinoptilolite: Long-term changes in nanospecies' composition and stability

I Rodríguez-Iznaga, V Petranovskii, F Chávez-Rivas… - Inorganics, 2022 - mdpi.com
Long-term changes in species of copper-silver bimetallic systems on natural clinoptilolite
obtained by ion exchange of Cu2+ and Ag+ and then reduced at different temperatures were …

When less is more: does more Na+-cations mean more adsorption sites for toluene in faujasites?

GCQ da Silva, JM Simon, JM Salazar - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
The unique properties of zeolites make them an interesting material to be used in separation
processes. The possibility of tailoring some of their characteristics, like the Si/Al ratio, allows …

Реакции межмолекулярного переноса водорода как ключевые стадии в процессах каталитического крекинга: достижения и перспективы

ОВ Потапенко, ВП Доронин, ТП Сорокина… - Успехи химии, 2023 - mathnet.ru
Обобщены и критически проанализированы результаты исследований поискового и
фундаментального характера, выполненных преимущественно в последние 10 лет …