Electronic structure modeling of metal–organic frameworks

JL Mancuso, AM Mroz, KN Le, CH Hendon - Chemical reviews, 2020 - ACS Publications
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Halogen bonding: A halogen-centered noncovalent interaction yet to be understood

PR Varadwaj, A Varadwaj, HM Marques - Inorganics, 2019 - mdpi.com
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 …

Tuning the thermal activation atmosphere breaks the activity–stability trade-off of Fe–N–C oxygen reduction fuel cell catalysts

Y Zeng, C Li, B Li, J Liang, MJ Zachman, DA Cullen… - Nature Catalysis, 2023 - nature.com
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 …

The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction

AH Shah, Z Zhang, Z Huang, S Wang, G Zhong… - Nature Catalysis, 2022 - nature.com
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 …

Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction

C Wan, Z Zhang, J Dong, M Xu, H Pu, D Baumann… - Nature Materials, 2023 - nature.com
In analogy to natural enzymes, an elaborated design of catalytic systems with a specifically
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

J Wang, SJ Kim, J Liu, Y Gao, S Choi, J Han, H Shin… - Nature Catalysis, 2021 - nature.com
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 …

Dispersed surface Ru ensembles on MgO (111) for catalytic ammonia decomposition

H Fang, S Wu, T Ayvali, J Zheng, J Fellowes… - Nature …, 2023 - nature.com
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 …

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 …

LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

R Nelson, C Ertural, J George… - Journal of …, 2020 - Wiley Online Library
We present an update on recently developed methodology and functionality in the computer
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) …