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NO在五边形石墨烯和镍掺杂五边形石墨烯上的吸附行为。

The adsorption behaviors of NO on penta-graphene and Ni-doped penta-graphene.

作者信息

Hua Hu, Ni Yun

机构信息

Hubei Engineering Technology Research Center of Energy Photoelectric Device and System, Hubei University of Technology Wuhan 430068 China

College of Science, Hubei University of Technology Wuhan 430068 China.

出版信息

RSC Adv. 2022 Aug 24;12(37):23937-23945. doi: 10.1039/d2ra03424g. eCollection 2022 Aug 22.

DOI:10.1039/d2ra03424g
PMID:36093239
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9400166/
Abstract

In order to develop the adsorption application of penta-graphene (PG) to NO gas molecule, we calculated the sensing properties of PG and Ni-doped PG to NO molecule first-principles calculations. Based on the calculated adsorption energy, charge transfer, band gap, density of states and partial density of states, we observed that this gas molecule was weakly physically adsorbed on the surface of intrinsic PG, while the adsorption behaviors on the surface of Ni-doped PG were greatly influenced by the doping sites and adsorption orientations. With the Ni atom doped at the sp hybridized carbon site, strong chemical adsorption between the gas molecule and the substrate was induced. The adsorption structure of the NO molecule with its N atom close to the substrate exhibited better stability. Moreover, an external perpendicular electric field could enhance the adsorption performance of the NO molecule and adjust the charge transfer between the molecule and substrate. Our results broaden the adsorption applications of PG and indicate that Ni-doped PG is a potential candidate for NO gas sensors.

摘要

为了开发五石墨烯（PG）对NO气体分子的吸附应用，我们通过第一性原理计算来计算PG和镍掺杂PG对NO分子的传感特性。基于计算得到的吸附能、电荷转移、带隙、态密度和分波态密度，我们观察到该气体分子在本征PG表面发生弱物理吸附，而在镍掺杂PG表面的吸附行为受掺杂位点和吸附取向的影响很大。当Ni原子掺杂在sp杂化的碳位点时，会诱导气体分子与基底之间发生强化学吸附。NO分子以其N原子靠近基底的吸附结构表现出更好的稳定性。此外，外部垂直电场可以增强NO分子的吸附性能并调节分子与基底之间的电荷转移。我们的结果拓宽了PG的吸附应用范围，并表明镍掺杂PG是NO气体传感器的潜在候选材料。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/5b7df0ac34fb/d2ra03424g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/7e40adba8738/d2ra03424g-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/691bbfadfec3/d2ra03424g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/e49800759b5e/d2ra03424g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/0599a03ed807/d2ra03424g-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/5b7df0ac34fb/d2ra03424g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/7e40adba8738/d2ra03424g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/5cbb261a21ba/d2ra03424g-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/f100960137e9/d2ra03424g-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/691bbfadfec3/d2ra03424g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/e49800759b5e/d2ra03424g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/0599a03ed807/d2ra03424g-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/12bb/9400166/5b7df0ac34fb/d2ra03424g-f7.jpg

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