Probing of the noninnocent role of P in transition-metal phosphide hydrogen evolution reaction electrocatalysts via replacement with electropositive Si
Transition-metal phosphides (TM P) have been identified as promising electrocatalysts for
the hydrogen evolution reaction (HER). Despite recent computational investigations …
the hydrogen evolution reaction (HER). Despite recent computational investigations …
“Three‐in‐One”: A New Hg‐Based Selenide Hg7P2Se12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect
Y Chu, H Wang, Q Chen, X Su, Z Chen… - Advanced Functional …, 2024 - Wiley Online Library
The exploration of high‐performance mid‐and far‐infrared (IR) nonlinear optical (NLO)
crystals is an urgent need. Herein, a new Hg‐based selenide Hg7P2Se12 (HPSe) is …
crystals is an urgent need. Herein, a new Hg‐based selenide Hg7P2Se12 (HPSe) is …
Prediction of Van Hove singularity systems in ternary borides
A computational search for stable structures among both α and β phases of ternary ATB4
borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been …
borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been …
FeSi4P4 and CoSi3P3: Hidden Gems of Ternary Tetrel Pnictides with Outstanding Nonlinear Optical Properties
E Soto, SJ Lee, AP Porter, G Viswanathan… - Chemistry of …, 2024 - ACS Publications
Metal silicon phosphides have shown promise as nonlinear optical materials. To be
practically useful and cheap, earth-abundant 3 d transition metals are preferred over their …
practically useful and cheap, earth-abundant 3 d transition metals are preferred over their …
Enhancing Properties with Distortion: A Comparative Study of Two Iron Phosphide Fe2P Polymorphs
Iron phosphide (Fe2P) crystallizes in its own hexagonal crystal structure type (h-Fe2P). As
found in meteorites, orthorhombic polymorph (o-Fe2P) was originally reported as a high …
found in meteorites, orthorhombic polymorph (o-Fe2P) was originally reported as a high …
Machine learning-guided discovery of ternary compounds containing La, P, and group 14 elements
We integrate a deep machine learning (ML) method with first-principles calculations to
efficiently search for the energetically favorable ternary compounds. Using La–Si–P as a …
efficiently search for the energetically favorable ternary compounds. Using La–Si–P as a …