Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride.

• Tác giả: Michele Parrinello, Umberto Raucci, Axel Tosello Gardini
• Ngôn ngữ: eng
• Ký hiệu phân loại: 006.31 Machine learning
• Thông tin xuất bản: England : Nature communications , 2025
• Bộ sưu tập: NCBI
• ID: 703993

Tóm tắt

The modern view of industrial heterogeneous catalysis is evolving from the traditional static paradigm where the catalyst merely provides active sites, to that of a functional material in which dynamics plays a crucial role. Using machine learning-driven molecular dynamics simulations, we confirm this picture for the ammonia synthesis catalysed by BaH