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 …
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
N Mardirossian, M Head-Gordon - Molecular physics, 2017 - Taylor & Francis
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Enhancing the stability of cobalt spinel oxide towards sustainable oxygen evolution in acid
Active and stable electrocatalysts for the oxygen evolution reaction are required to produce
hydrogen from water using renewable electricity. Here we report that incorporating Mn into …
hydrogen from water using renewable electricity. Here we report that incorporating Mn into …
Coverage-driven selectivity switch from ethylene to acetate in high-rate CO2/CO electrolysis
P Wei, D Gao, T Liu, H Li, J Sang, C Wang… - Nature …, 2023 - nature.com
Tuning catalyst microenvironments by electrolytes and organic modifications is effective in
improving CO2 electrolysis performance. An alternative way is to use mixed CO/CO2 feeds …
improving CO2 electrolysis performance. An alternative way is to use mixed CO/CO2 feeds …
Pushing the frontiers of density functionals by solving the fractional electron problem
Density functional theory describes matter at the quantum level, but all popular
approximations suffer from systematic errors that arise from the violation of mathematical …
approximations suffer from systematic errors that arise from the violation of mathematical …
[HTML][HTML] Acidic CO2-to-HCOOH electrolysis with industrial-level current on phase engineered tin sulfide
Acidic CO2-to-HCOOH electrolysis represents a sustainable route for value-added CO2
transformations. However, competing hydrogen evolution reaction (HER) in acid remains a …
transformations. However, competing hydrogen evolution reaction (HER) in acid remains a …
[HTML][HTML] Accelerating electrochemical CO2 reduction to multi-carbon products via asymmetric intermediate binding at confined nanointerfaces
Abstract Electrochemical CO2 reduction (CO2R) to ethylene and ethanol enables the long-
term storage of renewable electricity in valuable multi-carbon (C2+) chemicals. However …
term storage of renewable electricity in valuable multi-carbon (C2+) chemicals. However …
[HTML][HTML] Spin-polarized oxygen evolution reaction under magnetic field
The oxygen evolution reaction (OER) is the bottleneck that limits the energy efficiency of
water-splitting. The process involves four electrons' transfer and the generation of triplet …
water-splitting. The process involves four electrons' transfer and the generation of triplet …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
[HTML][HTML] Spin pinning effect to reconstructed oxyhydroxide layer on ferromagnetic oxides for enhanced water oxidation
Producing hydrogen by water electrolysis suffers from the kinetic barriers in the oxygen
evolution reaction (OER) that limits the overall efficiency. With spin-dependent kinetics in …
evolution reaction (OER) that limits the overall efficiency. With spin-dependent kinetics in …