The adsorption of NO onto an Al-doped ZnO monolayer and the effects of applied electric fields: A DFT study
The adsorption of NO onto an Al-doped ZnO monolayer and the effects of applied electric fields: A DFT study
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NO 在 Al 掺杂 ZnO 单层上的吸附以及外加电场的影响：DFT 研究
DOI：
10.1016/j.comptc.2020.112829
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发表时间：
2020-06-15
影响因子：
2.8
通讯作者：
Gu, Haoshuang
中科院分区：
文献类型：
--
作者：
Qiao, Bin;Zhao, Pengfei;Gu, Haoshuang
通过第一性原理DFT研究了NO分子在完美的类石墨烯ZnO单层（P-ZnO）或al掺杂单层（Al-ZnO）上的吸附。NO分子仅通过弱物理相互作用吸附在P-ZnO上。NO在Al-ZnO上发生了强烈的化学吸附，吸附能高达-1.231 eV，并转移了0.58个电子。在0.6 V/埃的外电场下，Al-ZnO向NO转移的电子进一步提高到0.95 e。因此，al掺杂ZnO单层具有出色的no传感性能，并且还可以利用外加电场进一步提高金属氧化物的气敏性能。
The adsorption of the NO molecule onto a perfect graphene-like ZnO monolayer (P-ZnO) or Al-doped monolayer (Al-ZnO) was studied through the first-principles DFT. The NO molecule was only adsorbed onto the P-ZnO through a weak physical interaction. However, the NO was strongly chemisorbed onto the Al-ZnO with a high adsorption energy of -1.231 eV and transferred 0.58 electrons. The electrons transferred from the Al-ZnO to the NO were further improved to 0.95 e under an external electric field of 0.6 V/angstrom. Therefore, the Al-doped ZnO monolayer shows outstanding NO-sensing performance, and external electric fields could also be used to further improve the gas sensing properties of the metal oxides.