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Peer-reviewedCC BYACS nano

Deciphering the Active Phase Evolution of Co-W-Based Catalysts during Carbon Nanotube Growth by First-Principles Thermodynamics.

  • Ran Sun1
  • Ting Cheng2
  • Feng Ding3
  • Lu Qiu1
  1. 1Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong999077, China.
  2. 2Department of Chemistry, City University of Hong Kong, Hong Kong999077, China.
  3. 3Suzhou Laboratory, Suzhou215123, China.
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Abstract

Co-W-based catalysts represent one of the most promising systems for chirality-controlled carbon nanotube (CNT) growth. However, the identity of the active catalytic phase and its evolution under growth conditions remain under debate, leaving a critical gap in understanding how Co-W-based catalysts enable chirality-selective CNT synthesis. In this work, we investigated the thermodynamic stability and phase evolution of Co-W-C catalysts during CNT growth using first-principles calculations. By including vibrational contributions, we constructed phase diagrams of the Co-W-C system as a function of temperature, carbon chemical potential, and the W/Co ratio. The results show that Co7W6 is thermodynamically favored at low carbon chemical potential. Conversely, higher carbon chemical potential promotes the formation of carbide phases, such as Co6W6C, Co2W4C, and eventually Co3C, depending on temperature and catalyst composition. These diagrams consolidate previously reported active phases of Co-W-based catalysts (e.g., Co7W6, Co6W6C, Co-W-C η-carbide phases) into a single thermodynamic picture. Furthermore, the results also suggest that carbon supply may regulate the catalyst phase by changing the carbon chemical potential within the particle. This work clarifies the dynamic nature of Co-W-C catalyst evolution and establishes a thermodynamic framework for understanding phase behavior in Co-W-based catalysts for chirality-controlled CNT synthesis.

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Cite

BibTeXRIS
BibTeX
@article{sun2026deciphering,
  title = {{Deciphering the Active Phase Evolution of Co-W-Based Catalysts during Carbon Nanotube Growth by First-Principles Thermodynamics.}},
  author = {Ran Sun and Ting Cheng and Feng Ding and Lu Qiu},
  journal = {ACS nano},
  year = {2026},
  month = sep,
  doi = {10.1021/acsnano.6c09726},
  url = {https://europepmc.org/article/MED/42915022},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Deciphering the Active Phase Evolution of Co-W-Based Catalysts during Carbon Nanotube Growth by First-Principles Thermodynamics.
AU  - Ran Sun
AU  - Ting Cheng
AU  - Feng Ding
AU  - Lu Qiu
PY  - 2026
DA  - 2026/09/01
JO  - ACS nano
DO  - 10.1021/acsnano.6c09726
UR  - https://europepmc.org/article/MED/42915022
AB  - Co-W-based catalysts represent one of the most promising systems for chirality-controlled carbon nanotube (CNT) growth. However, the identity of the active catalytic phase and its evolution under growth conditions remain under debate, leaving a critical gap in understanding how Co-W-based catalysts enable chirality-selective CNT synthesis. In this work, we investigated the thermodynamic stability and phase evolution of Co-W-C catalysts during CNT growth using first-principles calculations. By including vibrational contributions, we constructed phase diagrams of the Co-W-C system as a function of temperature, carbon chemical potential, and the W/Co ratio. The results show that Co7W6 is thermodynamically favored at low carbon chemical potential. Conversely, higher carbon chemical potential promotes the formation of carbide phases, such as Co6W6C, Co2W4C, and eventually Co3C, depending on temperature and catalyst composition. These diagrams consolidate previously reported active phases of Co-W-based catalysts (e.g., Co7W6, Co6W6C, Co-W-C η-carbide phases) into a single thermodynamic picture. Furthermore, the results also suggest that carbon supply may regulate the catalyst phase by changing the carbon chemical potential within the particle. This work clarifies the dynamic nature of Co-W-C catalyst evolution and establishes a thermodynamic framework for understanding phase behavior in Co-W-based catalysts for chirality-controlled CNT synthesis.
SN  - 1936-0851
SN  - 1936-086X
ER  -