Results 201 to 210 of about 12,348,723 (230)

Tuning Stability and Optoelectronic Properties of CsSnI3 Via Rare‐Earth Doping

open access: yesENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Sn‐based halide perovskites are promising optoelectronic materials but are limited by poor stability. Thus, rare‐earth elements (RE) doping in CsSnI3 addresses this limitation, significantly enhancing thermodynamic, mechanical, and chemical stability, while simultaneously tuning electronic characteristics and modulating optical responses in the ...
Haowei Wang   +6 more
wiley   +1 more source

Electronic Structure Modulation in Dopant‐Controlled Single‐Atom Graphene Catalysts for Efficient Hydrogen Evolution: A Machine Learning and First‐Principles Study

open access: yesENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
First‐principles DFT calculations and machine learning analysis show that heteroatom doping of graphene (G) significantly enhances the stabilization of transition‐metal single atoms by strengthening metal–support interactions and increasing charge transfer. N‐doped G exhibits higher adsorption energies, lower d‐band centers, and shorter TM–G bonds than
Sajjad Ali   +3 more
wiley   +1 more source

Machine Learning Unveils Isolated‐Surrounded Pt Motifs in High‐Entropy Alloys for Superior Low‐Temperature Ammonia Oxidation

open access: yesENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
A physics‐informed machine learning approach successfully decodes the complex catalytic activity of high‐entropy alloys for ammonia oxidation. By revealing a synergistic mechanism involving lattice and electronic couplings, the study identifies a superior “isolated‐surrounded” platinum motif.
Shangfeng Jiang   +5 more
wiley   +1 more source

The Role of Ti in the Improvement of Thermoelectric Performance in Nb<sub>0.6-<i>x</i></sub> Ti <sub><i>x</i></sub> Ta<sub>0.4</sub>FeSb. [PDF]

open access: yesChem Mater
Mangelis P   +10 more
europepmc   +1 more source

XYZ Integrability the Easy Way. [PDF]

open access: yesJ Stat Phys
Fendley P   +3 more
europepmc   +1 more source

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