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First-Principles Ex...
First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al60N60 Nanoclusters
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- Liang, Qi (författare)
- Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China; Shandong Univ, Sch Software, Jinan 250061, Peoples R China
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- Nie, Xi (författare)
- Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China; Shandong Univ, Sch Software, Jinan 250061, Peoples R China
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- Du, Wenzheng (författare)
- Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China; Shandong Univ, Sch Software, Jinan 250061, Peoples R China
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- Zhang, Pengju (författare)
- Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China; Shandong Univ, Sch Software, Jinan 250061, Peoples R China
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- Wan, Lin (författare)
- Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China; Shandong Univ, Sch Software, Jinan 250061, Peoples R China
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,KTH,Egenskaper,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden
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- Ping, Jing (författare)
- Shandong Univ Tradit Chinese Med, Coll Tradit Chinese Med, Jinan 250355, Peoples R China
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- Qian, Zhao (författare)
- Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China; Shandong Univ, Sch Software, Jinan 250061, Peoples R China
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(creator_code:org_t)
- 2020-10-29
- 2020
- Engelska.
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Ingår i: Nanomaterials. - : MDPI. - 2079-4991. ; 10:11
- Relaterad länk:
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https://doi.org/10.3...
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https://www.mdpi.com...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.3...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- In this work, we use the first-principles method to study in details the characteristics of the adsorption of hazardous NO2, NO, CO2, CO and SO2 gas molecules by pure and heteroatom (Ti, Si, Mn) modified Al60N60 nanoclusters. It is found that the pure Al60N60 cluster is not sensitive to CO. When NO2, NO, CO2, CO and SO2 are adsorbed on Al60N60 cluster'stop.b, edge.a(p), edge.a(h), edge.a(p) andedge.a(h) sites respectively, the obtained configuration is the most stable for each gas. Ti, Si and Mn atoms prefer to stay on the top sites of Al60N60 cluster when these heteroatoms are used to modify the pure clusters. The adsorption characteristics of above hazardous gas molecules on these hetero-atom modified nanoclusters are also revealed. It is found that when Ti-Al60N60 cluster adsorbs CO and SO2, the energy gap decreases sharply and the change rate of gap is 62% and 50%, respectively. The Ti-modified Al60N60 improves the adsorption sensitivity of the cluster to CO and SO2. This theoretical work is proposed to predict and understand the basic adsorption characteristics of AlN-based nanoclusters for hazardous gases, which will help and guide researchers to design better nanomaterials for gas adsorption or detection.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- environment and health
- first-principles physics
- DFT
- electronic structure
- hazardous gas
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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