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Volume 15
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10.3390/nano15110788
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

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

by
Houyu Zhu
1,*,
Xiaohan Li
1,
Xiaoxin Zhang
2,
Yucheng Fan
1,
Xin Wang
1,
Dongyuan Liu
1,
Zhennan Liu
1,
Xiaoxiao Gong
2,*,
Wenyue Guo
1 and
Hao Ren
1,*
1
Shandong Key Laboratory of Intelligent Energy Materials, School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China
2
State Key Laboratory of Petroleum Molecular & Process Engineering, SINOPEC Research Institute of Petroleum Processing Co., Ltd., Beijing 10083, China
*
Authors to whom correspondence should be addressed.
Nanomaterials 2025, 15(11), 788; https://doi.org/10.3390/nano15110788
Submission received: 25 April 2025 / Revised: 17 May 2025 / Accepted: 21 May 2025 / Published: 23 May 2025
(This article belongs to the Special Issue Catalysis at the Nanoscale: Insights from Theory and Simulation)
Versions Notes

Abstract

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) algorithm is employed to investigate the low-energy structures and formation mechanisms of sulfide phases on Ni(111) surfaces, especially under high-sulfur-coverage conditions where traditional DFT calculations fail to reach convergence. Using () Ni(111) slab models, we identify a sulfurization limit, finding that each pair of deposited sulfur atoms can sulfurize one layer of three Ni atoms at most (Ni:S = 3:2), with additional sulfur atoms penetrating deeper layers until saturation. Under typical reactive adsorption desulfurization conditions, the ab initio thermodynamics analysis indicates that Ni3S2 is the most stable sulfide phase, consistent with sulfur K-edge XANES data. Unsaturated phases, including Ni3S, Ni2S, and Ni9S5, represent intermediate states towards saturation, potentially explaining the diverse Ni sulfide compositions observed in experiments.
Keywords: particle swarm optimization; density functional theory; sulfide phase structure; nickel; formation mechanism particle swarm optimization; density functional theory; sulfide phase structure; nickel; formation mechanism

Share and Cite

MDPI and ACS Style

Zhu, H.; Li, X.; Zhang, X.; Fan, Y.; Wang, X.; Liu, D.; Liu, Z.; Gong, X.; Guo, W.; Ren, H. A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts. Nanomaterials 2025, 15, 788. https://doi.org/10.3390/nano15110788

AMA Style

Zhu H, Li X, Zhang X, Fan Y, Wang X, Liu D, Liu Z, Gong X, Guo W, Ren H. A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts. Nanomaterials. 2025; 15(11):788. https://doi.org/10.3390/nano15110788

Chicago/Turabian Style

Zhu, Houyu, Xiaohan Li, Xiaoxin Zhang, Yucheng Fan, Xin Wang, Dongyuan Liu, Zhennan Liu, Xiaoxiao Gong, Wenyue Guo, and Hao Ren. 2025. "A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts" Nanomaterials 15, no. 11: 788. https://doi.org/10.3390/nano15110788

APA Style

Zhu, H., Li, X., Zhang, X., Fan, Y., Wang, X., Liu, D., Liu, Z., Gong, X., Guo, W., & Ren, H. (2025). A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts. Nanomaterials, 15(11), 788. https://doi.org/10.3390/nano15110788

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