化学
石墨
蒙特卡罗方法
甲烷
计算化学
统计物理学
密度泛函理论
有机化学
统计
数学
物理
作者
Chenghui Chen,Yuhong Chen,Jialin Sun,Zhiwei Chen,Caicai Zhou,Mei-Ling Zhang,Cuicui Sang,Cai-Rong Zhang
摘要
The CH4 adsorption performance of the Sc-modified 6,6,12-graphyne (Sc@6,6,12-GY) system has been investigated based on giant canonical Monte Carlo (GCMC) simulations and first-principles study. According to the GCMC simulation, the...
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