Topological quantum hydrogen catalysts based on density functional theory for applications and innovations in pharmaceutical engineering

Abstract

With the continuous progress in catalyst design, quantum catalysts have become an important direction in catalytic research, especially in hydrogen generation and pharmaceutical engineering. Density Functional Theory (DFT), as an effective quantum mechanical computational tool, plays a crucial role in the design and optimization of catalysts. In this study, the application and innovation of topological quantum catalysts for hydrogen generation in pharmaceutical engineering are investigated in the context of DFT theory. Topological quantum catalysts exhibit higher catalytic activity and stability than conventional catalysts due to their special electronic structures, especially topologically protected surface states, and are particularly suitable for hydrogen generation reactions. Through DFT calculations, this study systematically analyzes the catalytic mechanism of topological quantum catalysts and evaluates their performance in the hydrogen production process. The results show that the catalysts based on topological quantum materials have better reaction selectivity and efficiency than conventional materials, and exhibit high greening and sustainability in pharmaceutical engineering. The innovation of this paper is that a new catalyst design strategy is proposed, which provides an efficient and green catalytic solution for the pharmaceutical industry with a broad application prospect.