Summary: With increasing global warming, the new energy industry has become the mainstay for achieving a sustainable development of human society. The effective diffusion of leading technologies is the source of social benefits obtained from enterprise core technologies, and it is also a necessary factor for the transformation and optimization of industry. In the international context of energy conservation and emission reduction, systematically and comprehensively studying the diffusion mechanism of leading technologies in new energy industry has important theoretical and practical significance for promoting the diffusion of leading technologies in the new energy industry. Based on the introduction of the cellular automaton model and its extension model, this paper constructs the diffusion model of new energy industry's leading technology and analyzes the diffusion mechanism. This mechanism shows that in the case of the market and policy environments in nowadays, the diffusion of new energy industry's leading technology is mainly influenced by promotion intensity, market share of positive and negative idea leaders, as well as the enterprise scale of strong chain and weak chain. This influence is verified by simulation analysis. Based on the diffusion mechanism, suggestions are presented for promoting the diffusion mechanism of new energy industry leading technology. These suggestions aim to provide a reference for the government, industry associations, and enterprises in making relevant decisions. The novelty of the work is: At the industrial level, this paper explores both the development law and diffusion mechanism of the leading technology in the new energy industry, which is conducive to improving and enriching the theoretical system of technological innovation.This paper uses simulation analysis to verify the diffusion mechanism of leading technologies in the new energy industry. This approach effectively improves the diffusion level of leading technology in the new energy industry and provides a reference for energy upgrading. [ABSTRACT FROM AUTHOR]