Adsorption and sensing characteristics of air decomposed species onto pyridine-like PdN3-doped CNT: a first-principles study

Hu Cong (Cong Hu); Shi Qiao (Qiao Shi); Yang Xin; Wu Tian; Pu Ziheng

doi:10.1007/s42823-021-00257-y

Adsorption and sensing characteristics of air decomposed species onto pyridine-like PdN3-doped CNT: a first-principles study

Carbon Letters
Abbr : Carbon Lett.
2022, 32(1), pp.109-117
DOI : 10.1007/s42823-021-00257-y
Publisher : Korean Carbon Society
Research Area : Natural Science > Natural Science General > Other Natural Sciences General
Received : March 17, 2021
Accepted : May 3, 2021
Published : January 1, 2022

Hu Cong ¹, Shi Qiao ², Yang Xin ², Wu Tian ³, Pu Ziheng ³

¹Foshan Power Supply Bureau of Guangdong Power Grid Corporation, Foshan
²Foshan Power Supply Bureau of Guangdong Power Grid Corporation
³School of Electrical Engineering and New Energy, China Three Gorges University

Accredited

ABSTRACT

This work using first-principles theory proposed PdN3-doped CNT (PdN3-CNT) as a potential gas sensor for detection of NO, NO2 and O3 in the air insulated equipment, to evaluate its operation status. Results indicate that the PdN3-CNT behaves chemisorption upon three gas species, with adsorption energy (Ead) of − 2.15, − 1.91 and − 1.96 eV, and charge-transfer (QT) of − 0.141, − 0.325 and − 0.419 e, respectively. The band structure (BS) and density of state (DOS) analysis reveal that the gas adsorptions cause remarkable deformations in the electronic property of the PdN3-CNT, leading to the increase of the bandgap for the gas adsorbed systems and verifying the strong binding force of the bonded atoms from the orbital DOS. Combined with the results by frontier molecular orbital theory, we presume that PdN3-CNT is a promising sensing material to be explored as a resistance-type gas sensor for detection of NOx with higher electrical response upon NO. It is our hope that our theoretical assumption could be further studied and realized in the following experiential research, which would be meaningful to propose novel sensing candidate in the field of electrical engineering to guarantee the safe operation of the air insulation equipment.

KEYWORDS

PdN3-CNT Gas sensor Air decomposed species First-principles theory

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Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

Adsorption and sensing characteristics of air decomposed species onto pyridine-like PdN3-doped CNT: a first-principles study

ABSTRACT

KEYWORDS

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-26)

Total Citation Counts(KCI+WOS) (5) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (4) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

* References for papers published after 2023 are currently being built.

Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

Adsorption and sensing characteristics of air decomposed species onto pyridine-like PdN3-doped CNT: a first-principles study

ABSTRACT

KEYWORDS

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KCI Citation Counts (1)

WoS Citation Counts (4) This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-26)

Total Citation Counts(KCI+WOS) (5) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (4) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

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