赤铁矿(100)表面的甲醛吸附特性的反应分子动力学模拟  

Simulation of Formaldehyde Adsorption on Hematite(100)Surface with ReaxFF Molecular Dynamics

作　　者：姚冠宇 余隽[1] 吴昊[1] 李中洲[1] 黄正兴[1] 唐祯安[1] YAO Guan-yu;YU Jun;WU Hao;LI Zhong-zhou;HUANG Zheng-xing;TANG Zhen-an(School of Biomedical Engineering,Dalian University of Technology,IC Technology&Biomedical Electronic System Key Lab of Liaoning,Faculty of EE,Dalian 116024,China)

机构地区：[1]大连理工大学电信学部生物医学工程学院,辽宁省集成电路与生物医学电子系统重点实验室,辽宁大连116024

出　　处：《仪表技术与传感器》2021年第3期123-126,共4页Instrument Technique and Sensor

基　　金：国家自然科学基金(61874018,61274076);中央高校基础研究基金;辽宁省自然科学基金(20180550923)。

摘　　要：为了研究α-Fe_(2)O_(3)(100)表面对甲醛的传感机理以及影响因素,利用Materials Studio软件构建了气体吸附的三维微观模型,使用基于ReaxFF力场的分子动力学方法对气体吸附进行仿真,研究了在300~700 K温度范围内单独甲醛以及甲醛与氧气、水、氢气的四元混合气体在α-Fe_(2)O_(3)(100)表面的吸附情况。结果表明,氧气对甲醛在氧化铁表面上的吸附没有明显影响;在四元混合气体中,甲醛最容易吸附在氧化铁(100)表面,其次是水,然后是氢气,最后是氧气,并且高温下氧气几乎不吸附;水分子在氧化铁表面与甲醛之间的化学反应中起重要作用。To reveal the gas sensing mechanism of formaldehyde on α-Fe_(2)O_(3)(100)surface and the influencing factors,three-dimensional micro model of gas adsorption was established using Materials Studio software.The adsorption of gas were simulated by ReaxFF through molecular dynamics method.Both pure HCHO gas and the gas mixture of HCHO with the environment gases of O_(2),H_(2)O and H_(2) in the temperature range 300 K to 700 K were studied.The results show that O_(2) has no observable influence on the adsorption of HCHO.Among the four gases,HCHO is the easiest to adsorb on(100)surface of iron oxide,followed by water,then hydrogen,and finally oxygen which is almost not adsorbed.Humidity plays an important role in the chemical reaction between α-Fe_(2)O_(3)(100)surface and formaldehyde.

关 键 词：α-Fe_(2)O_(3) 甲醛 分子动力学 REAXFF 气体吸附 分子模拟 

分 类 号：TN304[电子电信—物理电子学]