The stability of TiC surfaces in the environment with various carbon chemical potential and surface defects
Source abstract
Abstract
Abstract The low-index surfaces of TiC are studied using the first-principles method based on density functional theory. The surface energy of TiC is calculated with consideration of the surface orientation, termination and carbon chemical potential, as well as the influence of surface vacancy defects of various concentrations. It is found that the surface relaxation results in rumpling of the (001) and (110) surfaces and the contraction of the (111) surfaces. The relative stability of the low-index surfaces of TiC varies with the carbon chemical potential, surface defects and vacancy concentrations, which will have an effect on the nanoparticles morphology and catalytic performance in practical applications. The results will serve as a guidance for understanding and designing novel TiC nanocatalysts with special morphology.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Metal and Thin Film Mechanics · Advanced materials and composites · Aluminum Alloys Composites Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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