当前位置: X-MOL 学术New J. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Effect of surface defects on the interaction of the oxygen molecule with the ZnO(100) surface
New Journal of Chemistry ( IF 3.3 ) Pub Date : 2020-04-06 , DOI: 10.1039/c9nj06338b
Adhitya Gandaryus Saputro 1, 2, 3, 4, 5 , Fiki Taufik Akbar 2, 3, 4, 6 , Nikita Pradnya Paramita Setyagar 1, 2, 3, 4 , Mohammad Kemal Agusta 1, 2, 3, 4, 5 , Aditya Dimas Pramudya 2, 3, 4, 7 , Hermawan Kresno Dipojono 1, 2, 3, 4, 5
Affiliation  

We study the interactions of the O2 molecule with stoichiometric and reduced ZnO(10[1 with combining macron]0) surfaces by means of density functional theory calculations. We find that the O2 molecule can strongly interact with ZnO(10[1 with combining macron]0) surfaces that have either O or Zn–O dimer vacancy defects. A strong ZnO–O2 interaction leads to the elongation of the O–O bond of the adsorbed O2 molecule. The trend of the O2 dissociation energy is the following: stoichiometric surface > Zn vacancy > Zn–O dimer vacancy > O vacancy. The results from the kinetic simulation are consistent with the trend of the O2 dissociation energy. The concentration of adsorbed atomic oxygen in the system with lower O2 dissociation energy will start to rise in a lower temperature region than in the system with higher O2 dissociation energy. The presence of adsorbed atomic oxygen is very important for the sensing mechanism of a ZnO-based resistive gas sensor. Based on our results, we propose a strategy to increase the concentration of adsorbed atomic oxygen on the ZnO(10[1 with combining macron]0) surface. Theoretically, our results suggest that the sensing performance of ZnO-based sensors could be improved if one could increase the amount of not only the surface O vacancies but also the surface Zn–O dimer vacancies, while at the same time suppressing the presence of surface Zn vacancies. We find that the required criteria could be achieved by forming the surface under Zn-rich conditions. In such conditions, the formation energy of a Zn vacancy becomes relatively higher than the formation energies of an O vacancy and Zn–O dimer vacancy.

中文翻译:

表面缺陷对氧分子与ZnO(100)表面相互作用的影响

我们通过密度泛函理论计算研究了化学计量的和还原的ZnO(10 0)表面的O 2分子的相互作用[1个结合宏]。我们发现O 2分子可以与[1个结合宏]具有O或Zn–O二聚体空位缺陷的ZnO(10 0)表面强烈相互作用。强烈的ZnO–O 2相互作用导致吸附的O 2分子的O–O键伸长。O 2解离能的趋势如下:化学计量表面> Zn空位> Zn–O二聚体空位> O空位。动力学模拟的结果与O 2的趋势一致离解能。吸附原子氧的系统中的与下部O浓度2离解能量将开始在较低的温度区域上升比在具有更高澳系统2离解的能量。吸附的原子氧的存在对于基于ZnO的电阻式气体传感器的传感机制非常重要。根据我们的结果,我们提出了一种增加ZnO上吸附的原子氧浓度的策略(10[1个结合宏]0)表面。从理论上讲,我们的结果表明,如果不仅可以增加表面O空位的数量,而且可以增加表面Zn-O二聚体空位的数量,同时抑制表面的存在,则可以改善ZnO基传感器的传感性能。锌空位。我们发现可以通过在富锌条件下形成表面来达到所需的标准。在这种情况下,锌空位的形成能变得比O空位和Zn-O二聚体空位的形成能相对高。
更新日期:2020-04-06
down
wechat
bug