3 papers
cond-mat.mtrl-sci2025
Unveiling the Oxidation Mechanisms of Octa-Penta Graphene: A Multidimensional Exploration from First-Principles to Machine Learning
Chenyi Zhou, Rubin Huo, Boyi Situ +3
Octa-penta graphene (OPG), a novel carbon allotrope characterized by its distinctive arrangement of pentagonal and octagonal rings, has garnered considerable attention due to its e…
cond-mat.mtrl-sci2025
Exploring Dual-Iron Atomic Catalysts for Efficient Nitrogen Reduction: A Comprehensive Study on Structural and Electronic Optimization
Zhe Zhang, Wenxin Ma, Jiajie Qiao +7
The nitrogen reduction reaction (NRR), as an efficient and green pathway for ammonia synthesis, plays a crucial role in achieving on-demand ammonia production. This study proposes…
cond-mat.soft2024
Quasiphase transition of a single-file water chain influenced by atomic charges in a water model using orientational-biased replica exchange Monte Carlo simulations
Liang Zhao, Junqing Ni, Zhi Zhu +2
The recently observed temperature-dependent quasiphase transition of the single-file water chain confined within a carbon nanotube in experiments has been validated by the simple l…