High throughput MN4-G screening electrocatalyst for highly selective acetylene semi-hydrogenation
K Xu, M Liu, X Song, S Xu, L Huang, K Xie - Separation and Purification …, 2024 - Elsevier
The large-scale production of polyethylene in the petrochemical industry requires the
effective removal of trace amounts of acetylene impurities. Currently, acetylene is selectively …
effective removal of trace amounts of acetylene impurities. Currently, acetylene is selectively …
Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites
Pentlandites are natural ores with structural properties comparable to that of [FeNi]
hydrogenases. While this class of transition–metal sulfide materials–(Fe, Ni) 9S8–with a …
hydrogenases. While this class of transition–metal sulfide materials–(Fe, Ni) 9S8–with a …
Key Ingredients for the Screening of Single Atom Catalysts for the Hydrogen Evolution Reaction: The Case of Titanium Nitride
A computational screening of Single Atom Catalysts (SACs) bound to titanium nitride (TiN) is
presented, for the Hydrogen Evolution Reaction (HER), based on density functional theory …
presented, for the Hydrogen Evolution Reaction (HER), based on density functional theory …
[HTML][HTML] CO2 electroreduction on single atom catalysts: Role of the local coordination
S Emken, G Di Liberto, G Pacchioni - Electrochimica Acta, 2024 - Elsevier
Abstract Single Atom Catalysts (SACs) are a new frontier in catalysis, merging the positive
aspects of both homogeneous and heterogenous catalysts. CO 2 electrochemical reduction …
aspects of both homogeneous and heterogenous catalysts. CO 2 electrochemical reduction …
Fe2N5P dual-atom catalysts: A pathway to efficient hydrogen evolution in renewable energy applications
Dual-atom catalysts (DACs) are expected to improve the catalytic activity compared to single-
atom catalysts (SACs). This improvement is attributed to the synergistic interaction between …
atom catalysts (SACs). This improvement is attributed to the synergistic interaction between …
Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M= Ag, Au, Pd, and Pt)
MF Tôrres, MF Santos, BNN Silva, MA Saqlain… - Surface Science, 2024 - Elsevier
This work intends to simulate the interaction of metal single-atom (s) supported on surfaces
of H-magadiite (H 4 Si 14 O 30) and Al substituted H-[Al]-magadiites (H 5 AlSi 13 O 30) …
of H-magadiite (H 4 Si 14 O 30) and Al substituted H-[Al]-magadiites (H 5 AlSi 13 O 30) …
Electrochemical Nitrogen Reduction Reaction from Ab Initio Thermodynamics: Single versus Dual Atom Catalysts
I Barlocco, M Spotti, GD Liberto… - Advanced Theory and … - Wiley Online Library
The electrochemical nitrogen reduction reaction (NRR) is a key process for the energy
transition. Transition metal atoms atomically dispersed on a solid support represent a …
transition. Transition metal atoms atomically dispersed on a solid support represent a …