scholarly journals Research on preparation, structures and properties of tungsten-containing refractory high entropy alloys

2021 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
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2021 ◽  
Vol 7 (20) ◽  
pp. eabg1600
Author(s):  
Yifan Sun ◽  
Sheng Dai

Entropy plays a pivotal role in catalysis, and extensive research efforts have been directed to understanding the enthalpy-entropy relationship that defines the reaction pathways of molecular species. On the other side, surface of the catalysts, entropic effects have been rarely investigated because of the difficulty in deciphering the increased complexities in multicomponent systems. Recent advances in high-entropy materials (HEMs) have triggered broad interests in exploring entropy-stabilized systems for catalysis, where the enhanced configurational entropy affords a virtually unlimited scope for tailoring the structures and properties of HEMs. In this review, we summarize recent progress in the discovery and design of HEMs for catalysis. The correlation between compositional and structural engineering and optimization of the catalytic behaviors is highlighted for high-entropy alloys, oxides, and beyond. Tuning composition and configuration of HEMs introduces untapped opportunities for accessing better catalysts and resolving issues that are considered challenging in conventional, simple systems.


2019 ◽  
Author(s):  
Jack Pedersen ◽  
Thomas Batchelor ◽  
Alexander Bagger ◽  
Jan Rossmeisl

Using the high-entropy alloys (HEAs) CoCuGaNiZn and AgAuCuPdPt as starting points we provide a framework for tuning the composition of disordered multi-metallic alloys to control the selectivity and activity of the reduction of carbon dioxide (CO2) to highly reduced compounds. By combining density functional theory (DFT) with supervised machine learning we predicted the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surface of the two HEAs. This allowed an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption{to suppress the formation of molecular hydrogen (H2) and with strong CO adsorption to favor the reduction of CO. This led to the discovery of several disordered alloy catalyst candidates for which selectivity towards highly reduced carbon compounds is expected, as well as insights into the rational design of disordered alloy catalysts for the CO2 and CO reduction reaction.


2020 ◽  
Vol 2020 (4) ◽  
pp. 16-22
Author(s):  
A.I. Ustinov ◽  
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V.S. Skorodzievskii ◽  
S.A. Demchenkov ◽  
S.S. Polishchuk ◽  
...  

2020 ◽  
Author(s):  
Yuan-Yuan Tan ◽  
Ming-Yao Su ◽  
Zhou-Can Xie ◽  
Zhong-Jun Chen ◽  
Yu Gong ◽  
...  

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