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.

Motivated by the prominent catalytic performance and durability of nanoalloy catalysts, the Pd-based bimetallic nanoalloy catalysts were prepared using an aqueous reduction method. The Fe-Pd bimetallic nanoalloy catalyst (nano-Fe/Pd) demonstrated 98.4% yield and 99.7% selectivity for the unsaturated 1,4-dicarboxylic acid diesters. Moreover, the inductively coupled plasma (ICP) analysis shows that the Pd leaching of the catalyst can be effectively suppressed by alloying Fe atoms into the Pd crystal lattice for acetylene dicarbonylation. The detailed catalyst structure and morphology characterization demonstrate that introducing Fe into the Pd nanoparticles tunes the electronic–geometrical properties of the catalyst. Theoretical calculations indicate that the electrons of Fe transfer to Pd in the nano-Fe/Pd catalyst, enhancing activation of the C≡C bond in acetylene and weakening CO absorption capacity on catalyst surfaces. Alloying Fe into the Pd nanocatalyst effectively inhibits active metal leaching and improves catalyst activity and stability under high-pressure CO reactions.