Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Halogen bonding: A halogen-centered noncovalent interaction yet to be understood
In addition to the underlying basic concepts and early recognition of halogen bonding, this
paper reviews the conflicting views that consistently appear in the area of noncovalent …
paper reviews the conflicting views that consistently appear in the area of noncovalent …
Tuning the thermal activation atmosphere breaks the activity–stability trade-off of Fe–N–C oxygen reduction fuel cell catalysts
Fe–N–C catalysts are the most promising platinum group metal-free oxygen-reduction
catalysts, but they suffer from a low density of active metal sites and the so-called activity …
catalysts, but they suffer from a low density of active metal sites and the so-called activity …
The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction
The platinum-catalysed hydrogen evolution reaction (HER) generally shows poorer kinetics
in alkaline electrolyte and represents a key challenge for alkaline water electrolysis. In the …
in alkaline electrolyte and represents a key challenge for alkaline water electrolysis. In the …
Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction
In analogy to natural enzymes, an elaborated design of catalytic systems with a specifically
tailored local chemical environment could substantially improve reaction kinetics, effectively …
tailored local chemical environment could substantially improve reaction kinetics, effectively …
Redirecting dynamic surface restructuring of a layered transition metal oxide catalyst for superior water oxidation
Rationally manipulating the in situ formed catalytically active surface of catalysts remains a
tremendous challenge for a highly efficient water electrolysis. Here we present a cationic …
tremendous challenge for a highly efficient water electrolysis. Here we present a cationic …
Dispersed surface Ru ensembles on MgO (111) for catalytic ammonia decomposition
Ammonia is regarded as an energy vector for hydrogen storage, transport and utilization,
which links to usage of renewable energies. However, efficient catalysts for ammonia …
which links to usage of renewable energies. However, efficient catalysts for ammonia …
Utilizing Er-doped ZnIn2S4 for efficient photocatalytic CO2 conversion
F Zhou, Y Zhang, J Wu, W Yang, X Fang, T Jia… - Applied Catalysis B …, 2024 - Elsevier
In the quest for effective photocatalysts for CO 2 reduction, catalysts doped with rare-earth
elements have garnered considerable attention due to their unique electronic structures and …
elements have garnered considerable attention due to their unique electronic structures and …
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory
We present an update on recently developed methodology and functionality in the computer
program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) …
program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) …
Deciphering the lithium storage chemistry in flexible carbon fiber‐based self‐supportive electrodes
H Yang, T Xiong, Z Zhu, R Xiao, X Yao… - Carbon …, 2022 - Wiley Online Library
Flexible carbon fiber cloth (CFC) is an important scaffold and/or current collector for active
materials in the development of flexible self‐supportive electrode materials (SSEMs) …
materials in the development of flexible self‐supportive electrode materials (SSEMs) …