Molecular views on Fischer–Tropsch synthesis
KT Rommens, M Saeys - Chemical Reviews, 2023 - ACS Publications
For nearly a century, the Fischer–Tropsch (FT) reaction has been subject of intense debate.
Various molecular views on the active sites and on the reaction mechanism have been …
Various molecular views on the active sites and on the reaction mechanism have been …
Achieving theory–experiment parity for activity and selectivity in heterogeneous catalysis using microkinetic modeling
Conspectus Microkinetic modeling based on density functional theory (DFT) energies plays
an essential role in heterogeneous catalysis because it reveals the fundamental chemistry …
an essential role in heterogeneous catalysis because it reveals the fundamental chemistry …
Machine learning in chemical reaction space
Chemical compound space refers to the vast set of all possible chemical compounds,
estimated to contain 1060 molecules. While intractable as a whole, modern machine …
estimated to contain 1060 molecules. While intractable as a whole, modern machine …
[HTML][HTML] Direct conversion of CO2 to a jet fuel over CoFe alloy catalysts
L Zhang, Y Dang, X Zhou, P Gao, AP van Bavel… - The Innovation, 2021 - cell.com
The direct conversion of carbon dioxide (CO 2) using green hydrogen is a sustainable
approach to jet fuel production. However, achieving a high level of performance remains a …
approach to jet fuel production. However, achieving a high level of performance remains a …
Tripodal Pd metallenes mediated by Nb2C MXenes for boosting alkynes semihydrogenation
Z Wei, Z Zhao, C Qiu, S Huang, Z Yao, M Wang… - Nature …, 2023 - nature.com
Abstract 2D metallene nanomaterials have spurred considerable attention in heterogeneous
catalysis by virtue of sufficient unsaturated metal atoms, high specific surface area and …
catalysis by virtue of sufficient unsaturated metal atoms, high specific surface area and …
Dynamics of heterogeneous catalytic processes at operando conditions
The rational design of high-performance catalysts is hindered by the lack of knowledge of
the structures of active sites and the reaction pathways under reaction conditions, which can …
the structures of active sites and the reaction pathways under reaction conditions, which can …
Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis
Heterogeneous catalysis plays a significant role in the modern chemical industry. Towards
the rational design of novel catalysts, understanding reactions over surfaces is the most …
the rational design of novel catalysts, understanding reactions over surfaces is the most …
Synergistic effect of doped nitrogen and oxygen-containing functional groups on electrochemical synthesis of hydrogen peroxide
Z Bao, J Zhao, S Zhang, L Ding, X Peng… - Journal of Materials …, 2022 - pubs.rsc.org
Electrocatalytic production of hydrogen peroxide (H2O2) by 2e− oxygen reduction (ORR) is
a clean on-site method. Although doped carbon materials have been widely used in …
a clean on-site method. Although doped carbon materials have been widely used in …
CATKINAS: a large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening
As an effective method to analyze complex catalytic reaction networks, microkinetic
modeling is gaining increasing popularity in the catalytic activity evaluation and rational …
modeling is gaining increasing popularity in the catalytic activity evaluation and rational …
Quantitative studies of the key aspects in selective acetylene hydrogenation on Pd (111) by microkinetic modeling with coverage effects and molecular dynamics
Selective acetylene hydrogenation as a vital industrial reaction has been studied for
decades. However, some key issues remain elusive. Herein, a detailed microkinetic model …
decades. However, some key issues remain elusive. Herein, a detailed microkinetic model …