Multiscale QM/MM modelling of catalytic systems with ChemShell
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …
Review of nitrous oxide direct catalytic decomposition and selective catalytic reduction catalysts
Z Zhuang, B Guan, J Chen, C Zheng, J Zhou… - Chemical Engineering …, 2024 - Elsevier
With the increasing global warming, the control of nitrous oxide (N 2 O) emissions in various
fields has become urgent. Direct catalytic decomposition is currently the most widely used …
fields has become urgent. Direct catalytic decomposition is currently the most widely used …
Dynamic Binuclear CuII Sites in the Reduction Half-Cycle of Low-Temperature NH3–SCR over Cu-CHA Catalysts
W Hu, F Gramigni, ND Nasello, N Usberti… - ACS …, 2022 - ACS Publications
As the state-of-the-art catalyst for the selective catalytic reduction (SCR) of NOx from lean-
burn engines, Cu-exchanged chabazite zeolite (Cu-CHA) has been a spotlight in …
burn engines, Cu-exchanged chabazite zeolite (Cu-CHA) has been a spotlight in …
Enhanced low-temperature performance of Al-rich Cu-SSZ-13 by Ce modification upon hydrothermal aging for NH3-SCR
Y Shen, T Li, J Yang, A Wang, L Wang, W Zhan… - Chemical Engineering …, 2023 - Elsevier
Abstract 3wt.% Cu/SSZ-13 (Cu 3/Z) and Ce modified 3wt.% Cu/SSZ-13 (Ce-Cu 3/Z) catalysts
were prepared and then hydrothermally aged. The Ce-modified Ce-Cu 3/Z catalyst revealed …
were prepared and then hydrothermally aged. The Ce-modified Ce-Cu 3/Z catalyst revealed …
Mechanistic insights into the cobalt promotion on low-temperature NH3-SCR reactivity of Cu/SSZ-13
The ever-increasing demand for nitrogen oxides (NO x) emission control from diesel
engines during cold start period has provided a strong impetus to improve the low …
engines during cold start period has provided a strong impetus to improve the low …
Hydrogenation of CO2 to Light Olefins over ZnZrOx/SSZ‐13
S Chen, J Wang, Z Feng, Y Jiang, H Hu… - Angewandte Chemie …, 2024 - Wiley Online Library
Converting CO2 to olefins is an ideal route to achieve carbon neutrality. However, selective
hydrogenation to light olefins, especially single‐component olefin, while reducing CH4 …
hydrogenation to light olefins, especially single‐component olefin, while reducing CH4 …
Mechanistic stages of the SCR reaction–Insights into the trade-off between NO reduction and NH3 oxidation over CuSSZ-13 catalysts via isotopic 15NH3 and 18O2 …
M Fedyna, B Mozgawa, F Zasada, K Góra-Marek… - Applied Catalysis B …, 2023 - Elsevier
Isotopic labeling investigations into SCR reaction were performed over CuSSZ-13 zeolites,
obtained by one-pot synthesis or impregnation, and characterized by XRD, HR-SEM …
obtained by one-pot synthesis or impregnation, and characterized by XRD, HR-SEM …
Revealing the mechanism of K-enhanced Cu-SSZ-13 catalysts against hydrothermal aging and P-poisoning for NOx reduction by NH3-SCR
Y Shen, W Dong, L Zhang, L Wang, B Chen… - Separation and …, 2024 - Elsevier
Abstract Cu-SSZ-13 (Cu-Z) has been commercialized as an efficient catalyst for NO x
removal in mobile sources. However, in practical applications, the catalyst faces problems of …
removal in mobile sources. However, in practical applications, the catalyst faces problems of …
Phosphorus–Water Interaction Drives Active Center Evolution into the Water-Adaptive Structure in the High-Humidity NH3–SCR Reaction
P An, C Gao, X Zhu, B Wang, Y Xuan… - Environmental …, 2024 - ACS Publications
The impact of water on catalyst activity remains inconclusive due to its dependence on the
specific reaction environment. To maximize the exploitation of water's promoting effect, we …
specific reaction environment. To maximize the exploitation of water's promoting effect, we …
Transition-Metal-Promoted Cu-SSZ-13 Catalysts for Continuous Selective Oxidation of Methane to Methanol Using Molecular Oxygen
Chabazite-type Cu-SSZ-13 zeolites can catalyze the continuous selective oxidation of
methane (CH4) to methanol (CH3OH) under mild conditions using molecular oxygen (O2) …
methane (CH4) to methanol (CH3OH) under mild conditions using molecular oxygen (O2) …