The stability of TiC surfaces in the environment with various carbon chemical potential and surface defects

Mao, Jianjun; Li, Shasha; Zhang, Dengsong; Chu, Xingli; Yang, Zongxian

doi:10.1016/j.apsusc.2016.06.022

Cited by 20 publications

(13 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…TiC adopts a NaCl lattice structure, which has constant of calculated equilibrium lattice of 4.33 Å, being consistent with that of the previous theoretical and test results. The explorations on stability showed that of the three low-index Miller surfaces, (001) surface is the steadiest one, which is consistent with what stated in the reports. , Therefore, the TiC(001) surface was selected as the substrate, for studying its catalytic activity against CO oxidations.…”

Section: Models and Calculation Detailssupporting

confidence: 85%

“…Usually, there may be defects on the TiC(001) surface, which would affect the catalytic performance. Previous theoretical studies ,− showed that compared with those with titanium vacancies [V Ti -TiC(001)], the defective surfaces with carbon vacancies [V C -TiC(001)] could be more steady. The tests also verified that the surface properties of both the carburized surfaces and the carbides greatly depend on the carbon content of the topmost layer; with the increase of the carbon content, the surface would become inactive to the gas reaction.…”

Section: Models and Calculation Detailsmentioning

confidence: 99%

“…The explorations on stability showed that of the three low-index Miller surfaces, (001) surface is the steadiest one, which is consistent with what stated in the reports. 52,53 Therefore, the TiC(001) surface was selected as the substrate, for studying its catalytic activity against CO oxidations.…”

Section: Models and Calculation Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Design of Efficient Catalysts for CO Oxidation on Titanium Carbide-Supported Platinum via Computational Study

et al. 2018

Self Cite

View full text Add to dashboard Cite

The formation, geometries, electronic structures, and catalytic properties of monovacancy and divacancy of the defective TiC(001) with single Pt atom and Pt dimer are systematically studied based on the first-principles calculations. Compared with the diffusion barrier of Pt 1 on V C -TiC(001), Pt 2 on V C -TiC(001) has a larger diffusion barrier, indicating that the V C -TiC(001) substrate can stabilize the Pt dimer and inhibit its diffusion efficiently. Compared with the Pt 1 /V C -TiC(001), the DOS plot of Pt 2 /V C -TiC(001) presents a peak at the Fermi energy caused by variations in the electronic structure of the V C -TiC(001)-modified outermost Pt 2 , which indicates that the supported Pt 2 has a high activity on V C -TiC(001). The steady Pt 2 /V C -TiC(001) catalyst exhibits outstanding activity for CO oxidation in the Langmuir−Hinshelwood (LH) and termolecular Eley−Rideal (TER) mechanisms for the rate-limiting step of the OOCO and OCOOCO dissociation, having the energy barriers of 0.32 and 0.52 eV, respectively, which are both more preferable than the Eley−Rideal (ER) mechanism. Therefore, the Pt 2 /V C -TiC( 001) is quite efficient for CO oxidation. The existing results are expected to help us to develop efficient catalysts that are highly tolerant to CO poisoning.

show abstract

Section: Models and Calculation Detailssupporting

confidence: 85%

Section: Models and Calculation Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Design of Efficient Catalysts for CO Oxidation on Titanium Carbide-Supported Platinum via Computational Study

et al. 2018

Self Cite

View full text Add to dashboard Cite

show abstract

“…The C vacancies also influence the TiC x crystal size, morphology and even crystal structure. It is known that under the same conformations (as produced by consistent reaction and environment conditions), with the carbon vacancy concentration decreasing, the defective surfaces will become more stable [35]. Although the appearances of the vacancies are random, the positions of C vacancies can be well predicted and applied in the further first-principle calculations, which focus on the surface energy or density of states, and some other properties that arise upon forming an interface with another metal or ceramic can also be calculated, such as the interface energy and work of interfacial adhesion and separation.…”

Section: The Crystal Structure and The Physical And Chemical Propementioning

confidence: 99%

“…For surfaces with defects, the stability order was the same under different carbon chemical potentials, following C-terminated (111) < Ti-terminated (111) < (110) < (001). It can be seen that those analytical results are favorable for the control of the nanoparticle morphology and for promoting the catalysis performance of titanium carbide by carefully changing the carbon sources during synthesis [35].…”

Section: The Synthesis and Characterization Of Three-dimensional Tmentioning

confidence: 99%

The Synthesis, Structure, Morphology Characterizations and Evolution Mechanisms of Nanosized Titanium Carbides and Their Further Applications

Dong

Qiu

et al. 2019

Nanomaterials

View full text Add to dashboard Cite

It is widely known that the special performances and extensive applications of the nanoscale materials are determined by their as-synthesized structures, especially their growth sizes and morphologies. Hereinto, titanium carbides, which show brilliant comprehensive properties, have attracted considerable attention from researchers. How to give full play to their potentials in the light-weight manufacture, microwave absorption, electromagnetic protection, energy conversion and catalyst areas has been widely studied. In this summarized article, the synthesis methods and mechanisms, corresponding growth morphologies of titanium carbides and their further applications were briefly reviewed and analyzed according to their different morphological dimensions, including one-dimensional nanostructures, two-dimensional nanosheets and three-dimensional nanoparticles. It is believed that through the investigation of the crystal structures, synthesis methods, growth mechanisms, and morphology characterizations of those titanium carbides, new lights could be shed on the regulation and control of the ceramic phase specific morphologies to meet with their excellent properties and applications. In addition, the corresponding development prospects and challenges of titanium carbides with various growth morphologies were also summarized.

show abstract

Melting and solidification dynamics during laser melting of reaction-based metal matrix composites uncovered by in-situ synchrotron X-ray diffraction

Qu,

Yuan,

Nabaa

et al. 2024

Acta Materialia

View full text Add to dashboard Cite

The stability of TiC surfaces in the environment with various carbon chemical potential and surface defects

Cited by 20 publications

References 56 publications

Design of Efficient Catalysts for CO Oxidation on Titanium Carbide-Supported Platinum via Computational Study

Design of Efficient Catalysts for CO Oxidation on Titanium Carbide-Supported Platinum via Computational Study

The Synthesis, Structure, Morphology Characterizations and Evolution Mechanisms of Nanosized Titanium Carbides and Their Further Applications

Melting and solidification dynamics during laser melting of reaction-based metal matrix composites uncovered by in-situ synchrotron X-ray diffraction

Contact Info

Product

Resources

About