Results 161 to 170 of about 389,563 (238)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

open access: yesAdvanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi   +2 more
wiley   +1 more source

Transition From Lattice Oxygen to Radical‐Mediated Oxidation in Ammonium‐Intercalated Birnessite Catalysts for Selective Valorization of Biomass to Produce Formic Acid

open access: yesAdvanced Functional Materials, EarlyView.
The catalytic valorization of biomass represents an essential approach for achieving sustainable chemical production, with formic acid (FA) being recognized as a valuable platform chemical for hydrogen storage and environmentally friendly synthetic applications.
Yiqi Geng   +6 more
wiley   +1 more source

Dual‐Atom Dopants Activated Ruthenium Single‐Atom Alloy Boosting Hydrogen Evolution Electrocatalysis in Proton Exchange Membrane Water Electrolyzer

open access: yesAdvanced Functional Materials, EarlyView.
Ni1‐Bi1 dual‐atom dopants are achieved for activating Ru lattices without blocking noble atoms. This model exhibits an ultralow overpotential of 11.4 mV and superb stability at 10 mA cm−2 toward hydrogen evolution reaction, enabling a proton exchange membrane water electrolyzer that needs only 2.233 V to reach 3.0 A cm−2 and operates stably at 1.0 A cm−
Shuiping Luo   +17 more
wiley   +1 more source

Surface Diffusion in SnTe‐PbTe Monolayer Lateral Heterostructures

open access: yesAdvanced Functional Materials, EarlyView.
The lateral heterostructures between 2D materials often suffer from the interdiffusion at the interfaces. Here, a surface diffusion mechanism is found to be dominating at the interfaces between semiconducting SnTe and PbTe monolayers. Atomically sharp interfaces can be achieved by suppressing this diffusion process. ABSTRACT The construction of complex
Jing‐Rong Ji   +9 more
wiley   +1 more source

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