Carbon nano-materials have been widely used in many fields due to their electron transport, mechanics, and gas adsorption properties. This paper introduces the structure and properties of carbon nano-materials the preparation of carbon nano-materials by chemical vapor deposition method (CVD)—which is one of the most common preparation methods—and reaction simulation. A major factor affecting the material structure is its preparation link. Different preparation methods or different conditions will have a great impact on the structure and properties of the material (mechanical properties, electrical properties, magnetism, etc.). The main influencing factors (precursor, substrate, and catalyst) of carbon nano-materials prepared by CVD are summarized. Through simulation, the reaction can be optimized and the growth mode of substances can be controlled. Currently, numerical simulations of the CVD process can be utilized in two ways: changing the CVD reactor structure and observing CVD chemical reactions. Therefore, the development and research status of computational fluid dynamics (CFD) for CVD are summarized, as is the potential of combining experimental studies and numerical simulations to achieve and optimize controllable carbon nano-materials growth.

Chemical vapor deposition (CVD) has become an important method for growing graphene on copper substrates in order to obtain graphene samples of high quality and density. This paper mainly focuses on the fluid flow and transmission phenomenon in the reactor under different process operating conditions and reactor structures. Two macroscopic physical parameters that are established as important for CVD growth are temperature and pressure. Based on the special structure of a miniature T45-R Tesla valve acting as a CVD reactor structure, this study uses numerical simulation to determine the effect of the pressure field inside a Tesla valve on graphene synthesis and temperature variation on the graphene surface deposition rate. This macroscopic numerical modeling was compared to the existing straight tube model and found to improve the graphene surface deposition rate by two orders of magnitude when the 1290–1310 K reaction temperature range inside the Tesla valve was maintained and verified through the experiment. This study provides a reference basis for optimizing the reactor geometry design and the effects of changing the operating parameters on carbon deposition rates during a CVD reaction, and will furthermore benefit future research on the preparation of high-quality, large-area, and high-density graphene by CVD.

The control of alumina morphology is crucial yet challenging for its various applications. Unfortunately, traditional methods for preparing alumina particles suffer from several limitations such as irregular morphology, poor dispersibility, and restricted application areas. In this study, we develop a novel method for preparing spherical mesoporous alumina using chitin and Pluronic P123 as mixed templates. The effects of reaction temperature, time, and the addition of mixed templates on the phase structure, micromorphology, and optical absorption properties of the samples were investigated. The experimental results indicate that lower temperature and shorter reaction time facilitated the formation of spherical mesoporous alumina with excellent CO₂ adsorption capacity. The periodic density functional theory (DFT) calculations demonstrate that both the (110) and (100) surfaces of γ-Al₂O₃ can strongly adsorb CO₂. The difference in the amount of CO₂ adsorbed by Al₂O₃ is mainly due to the different surface areas, which give different numbers of exposed active sites. This approach introduces a novel strategy for utilizing biological compounds to synthesize spherical alumina and greatly enhances mesoporous alumina’s application efficiency in adsorption fields. Moreover, this study explored the electrochemical performance of the synthesized product using cyclic voltammetry, and improved loading of electrocatalysts and enhanced electrocatalytic activity were discovered.

The process of graphene growth by CVD involves a series of complex gas-phase surface chemical reactions, which generally go through three processes, including gas phase decomposition, surface chemical reaction, and gas phase diffusion. The complexity of the CVD process for growing graphene is that it involves not only chemical reactions but also mass, momentum, and energy transfer. To solve these problems, the method of numerical simulation combined with the reactor structure optimization model provides a good tool for industrial production and theoretical research to explore the influencing factors of the CVD growth of graphene. The objective of this study was to establish a simplified reaction model for the growth of graphene by chemical vapor deposition(CVD) in a vertical rotating disk reactor (VRD). From a macroscopic modeling perspective, computational fluid dynamics (CFD) was used to investigate the conditions for the growth of graphene by chemical vapor deposition in a high-speed rotating vertical disk reactor on a copper substrate surface at atmospheric pressure (101,325 Pa). The effects of gas temperature, air inlet velocity, base rotation speed, and material ratio on the surface deposition rate of graphene in a VRD reactor were studied, and the technological conditions for the preparation of graphene via the CVD method in a VRD reactor based on a special structure were explored. Compared with existing models, the numerical results showed the following: the ideal growth conditions of graphene prepared using a CVD method in a VRD reactor involve a growth temperature of 1310 K, an intake speed of 470 mL/min, a base speed of 300 rpm, and an H₂ flow rate of 75 sccm; thus, more uniform graphene with a better surface density and higher quality can be obtained. The effect of the carbon surface deposition rate on the growth behavior of graphene was studied using molecular dynamics (MD) from a microscopic perspective. The simulation showed that the graphene surface deposition rate could control the nucleation density of graphene. The combination of macro- and microsimulation methods was used to provide a theoretical reference for the production of graphene.

In chemical vapor deposition (CVD)-mediated graphene growth, copper foil serves as both a catalyst for methane decomposition and as a substrate for graphene nucleation and growth. Due to the low solubility of carbon in copper and the ease of transferring graphene from its surface, copper—particularly the Cu(111) facet—is widely favored for high-quality, monolayer graphene synthesis. In this article, the thermodynamic processes involved in methane dissociation and graphene nucleation on the Cu(111) surface were investigated using density functional theory (DFT). Molecular dynamics simulations were performed for structural optimization and to evaluate the reaction energies. Additionally, the average adsorption energies (ΔEad) of carbon clusters with varying atomic numbers on the Cu(111) surface were calculated. The graphene growth process was further modeled using the kinetic Monte Carlo (KMC) method to simulate carbon atom migration and nucleation dynamics. Thermodynamic analysis based on equilibrium component data was conducted to examine the influence of key operational parameters—temperature, pressure, and the CH₄/H₂ partial pressure ratio—on the graphene deposition rate.