不同堆叠结构石墨烯对C_(2)H_(6)O的吸附机制研究  

A Study on Adsorption Mechanism of Graphene with Different Stacking Structures to C_(2)H_(6)O

作　　者：邱海峰[1] 李雪[2] 王欢[2] 滕建强 雷绍充[2] 李昕[2] 刘卫华[2] 韩传余 胡龙 QIU Haifeng;LI Xue;WANG Huan;TENG Jianqiang;LEI Shaochong;LI Xin;LIU Weihua;HAN Chuanyu;HU Long(Petroleum Engineering Technology Research Institute,Northwest Oilfield Branch of SINOPEC,Urumchi 830011,China;Faculty of Electronic and Information Engineering,Xi’an Jiaotong University,Xi’an 710049,China)

机构地区：[1]中国石化西北油田分公司石油工程技术研究院,乌鲁木齐830011 [2]西安交通大学电子与信息学部,西安710049

出　　处：《西安交通大学学报》2021年第4期189-196,共8页Journal of Xi'an Jiaotong University

基　　金：国家自然科学基金资助项目(61671368)。

摘　　要：为了研究石墨烯气敏传感器对C_(2)H_(6)O的吸附机制,建立了2种不同堆叠结构石墨烯纳米条带:单层扶手椅型石墨烯纳米条带(MAGNRs)和由扶手椅型石墨烯纳米条带(AGNRs)与锯齿形石墨烯纳米条带(ZGNRs)拼接形成的石墨烯纳米条带(AGNRs-ZGNRs)。将C_(2)H_(6)O分别吸附在MAGNRs及AGNRs-ZGNRs结构的表面,采用密度泛函理论第一性原理方法,通过计算吸附能、电荷转移和灵敏度,对不同堆叠结构石墨烯及3种含氧官能团(羟基,环氧基,羧基)修饰结构对C_(2)H_(6)O的吸附性能进行理论分析和实验验证。结果表明:纯AGNRs-ZGNRs结构对C_(2)H_(6)O的吸附能和电荷转移的绝对值比纯MGANRs结构的大,吸附距离也小,说明纯AGNRs-ZGNRs结构对C_(2)H_(6)O的吸附性能更好;含氧官能团的修饰使得MAGNRs结构与纯MAGNRs结构相比对C_(2)H_(6)O的吸附性能显著提升,其中羟基的修饰效果最好;含氧官能团的修饰使得AGNRs-ZGNRs结构与纯AGNRs-ZGNRs结构相比对C_(2)H_(6)O的吸附能变化甚微,不仅没有提高对C_(2)H_(6)O的吸附性能,反而有所降低。综合比较,采用羟基修饰的MAGNRs结构,吸附能的绝对值最大,为-1.12 eV,吸附距离最小,为0.328 nm,该结构更有利于实现对C_(2)H_(6)O的检测。Two graphene nanoribbons with different stacking structures are established to study the adsorption mechanism of graphene gas sensor to C_(2)H_(6)O.These two graphene nanoribbons are the monolayer armchair GNRs(MAGNRs)and the AGNRs-ZGNRs that is formed by armchair GNRs and Z-shaped GNRs.By adsorbing C_(2)H_(6)O on the surfaces of MAGNRs and AGNRs-ZGNRs structures and adapting the first principles method based on density functional theory(DFT),the adsorption energy,charge transfer and sensitivity are calculated to analyze the sensing mechanism of different kinds of graphene to C_(2)H_(6)O,and to analyze and verify the influence of modification of three oxygen-containing functional groups(hydroxyl,epoxy,carboxyl)on the sensing performance.The results show that:The adsorption energy and the absolute value of charge transfer of C_(2)H_(6)O by pure AGNRs-ZGNRs structure are greater than those of pure MGANRs structure,and the adsorption distance is also smaller,indicating that the pure AGNRs-ZGNRs structure has a better adsorption performance on C_(2)H_(6)O;Compared with the pure MAGNRs structure,the adsorption performance of the MANGRs structure on C_(2)H_(6)O is significantly improved by modification of oxygen-containing functional groups,among which the hydroxyl group is the best;The modification of oxygen-containing functional groups makes the adsorption energy of AGNRs-ZGNRs structure on C_(2)H_(6)O changes little,compared with the pure ANGRs-ZGNRs structure,and the performance is not improved but leads to some loss.A comprehensive comparison shows that the MAGNRs structure modified by hydroxyl has the largest absolute value of the adsorption energy(-1.12 eV),and the smallest adsorption distance(0.328 nm),and this structure is more conducive to realize the detection of C_(2)H_(6)O.

关 键 词：石墨烯 含氧官能团 吸附能 电荷转移 

分 类 号：TP277[自动化与计算机技术—检测技术与自动化装置]