Locally spontaneous dynamic oxygen migration on biphenylene: a DFT study.

Area of Science:

• Materials Science
• Surface Chemistry
• Computational Chemistry

Background:

• Dynamic oxygen migration at interfaces of carbon allotropes like graphene facilitates dynamic covalent materials.
• The behavior of oxygen migration at interfaces of carbon materials with hybrid carbon rings, such as biphenylene, remains unexplored.

Purpose of the Study:

• To investigate the possibility and characteristics of dynamic oxygen migration at the biphenylene interface.
• To understand the influence of biphenylene's hybrid carbon ring structure on oxygen migration.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to determine migration barriers.
• Machine-learning-based molecular dynamics (MLMD) simulations were used to observe dynamic processes.
• Analysis of carbon-oxygen bond activity near four-membered carbon rings.

Main Results:

• Oxygen migration away from four-membered carbon (C4) rings is hindered with a high energy barrier (approx. 1.5 eV).
• Oxygen atoms spontaneously migrate toward/around C4 rings with a lower energy barrier (approx. 0.3 eV).
• MLMD simulations confirmed the locally spontaneous dynamic oxygen migration on biphenylene.

Conclusions:

• Biphenylene exhibits unique locally spontaneous dynamic oxygen migration behavior due to its hybrid carbon ring structure.
• This finding highlights biphenylene's potential as a catalyst for spatially controlled energy conversion.
• The study provides insights for designing dynamic covalent interfaces in other 2D materials.