A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts

A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts

Nickel (Ni) catalysts have numerous applications in the chemical industry, but they are susceptible to sulfurization, with their sulfurized structures and underlying formation mechanisms remaining unclear. Herein, density functional theory (DFT) combined with the particle swarm optimization (PSO) al...

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Bibliographic Details
Main Authors: Houyu Zhu, Xiaohan Li, Xiaoxin Zhang, Yucheng Fan, Xin Wang, Dongyuan Liu, Zhennan Liu, Xiaoxiao Gong, Wenyue Guo, Hao Ren
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Nanomaterials
Subjects:
particle swarm optimization
density functional theory
sulfide phase structure
nickel
formation mechanism
Online Access:https://www.mdpi.com/2079-4991/15/11/788
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