XIANG Feng-hua, YUAN Mei-ni
（School of Mechatronic Engineering, North University of China, Taiyuan 030051， China）
Abstract： Density functional theory (DFT) based ab-initio calculations were used to study formaldehyde （CH2O） adsorptive behavior on graphene sheet. The results indicate that formaldehyde molecule is weakly bound to graphene with small adsorption values (approximately -0.064 eV), but the interaction between CH2O and graphene sheets can be greatly strengthened by means of doped atoms, which can provide a basis for the development of CH2O storage materials.
Key words： density functional theory; absorption; formaldehyde (CH2O) molecule; grapheme
CLD number： TB333.2+1 Document code： A
Article ID： 1674-8042（2016）01-0099-04 doi： 10.3969/j.issn.1674-8042.2016.01.018
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石墨烯吸附甲醛分子理论研究
向丰华， 原梅妮
（中北大学 机电工程学院， 山西 太原 030051）
摘 要: 基于密度泛函理论的第一性原理计算研究石墨烯与甲醛分子的吸附现象。 结果表明， 甲醛单分子与石墨烯的结合能约为-0.064 eV， 结合强度较小； 可通过掺杂原子提高石墨烯与甲醛分子的结合强度， 这为甲醛分子的储存材料研究提供了参考。
关键词: 密度泛函； 吸附； 甲醛分子； 石墨烯
引用格式： XIANG Feng-hua, YUAN Mei-ni. Theoretical study on absorption of formaldehyde in graphene. Journal of Measurement Science and Instrumentation, 2016, 7(1)： 99-102. ［doi： 10.3969／j.issn.1674-8042.2016.01.018］
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