Density Functional Theory Study of NH3 Adsorption on Boron Nanotubes

doi:10.7503/cjcu20200862

Abstract

Abstract:

The adsorption behavior and related electronic properties of NH₃ on perfect and defective boron nanotubes were investigated via density functional theory. The results show that for α-type boron nanotubes， NH₃ is more likely to be adsorbed at the top position with the coordination number of 6 under different diametral and chiral conditions. The electronic structure calculation results show that the strong interaction between N and B atoms is the dominant reason for the stably adsorption of NH₃ on the surface of boron nanotubes. It indicates that boron nanotubes are one of the potential NH₃ gas sensitive materials.

Key words: Density functional theory, NH₃, Boron nanotube, Adsorption

CLC Number:

O641

TrendMD:

LIU Changhui, LIANG Guojun, LI Yanlu, CHENG Xiufeng, ZHAO Xian. Density Functional Theory Study of NH₃ Adsorption on Boron Nanotubes[J]. Chem. J. Chinese Universities, 2021, 42(7): 2263.

Figures/Tables 8

References 25

1	Schedin F.， Geim A. K.， Morozov S. V.， Hill E. W.， Blake P.， Katsnelson M. I.， Novoselov K. S.， Nat. Mater.， 2007， 6（9）， 652—655
2	Adhikari K.， Ray A. K.， Phys. Lett. A， 2011， 375（17）， 1817—1823
3	Zahedi E.， Phys. B， 2012， 407（18）， 3841—3848
4	Han S. S.， Lee H. M.， Carbon， 2004， 42（11）， 2169—2177
5	Wu X.， An W.， Zeng X. C.， J. Am. Chem. Soc.， 2006， 128（36）， 12001—12006
6	Peyghan A. A.， Omidvar A.， Hadipour N. L.， Bagheri Z.， Kamfiroozi M.， Phys. E， 2012， 44（7/8）， 1357—1360
7	Ma F.， Jiao Y.， Gao G.， Gu Y.， Bilic A.， Chen Z.， Du A.， Nano Lett.， 2016， 16（11）， 3022—3028
8	Liu Y.， Penev E. S.， Yakobson Boris I.， Angew. Chem.， 2013， 125（11）， 3238—3241
9	Wu X.， Dai J.， Zhao Y.， Zhuo Z.， Yang J.， Zeng X. C.， ACS Nano， 2012， 6（8）， 7443—7453
10	Tang H， Ismail⁃Beigi S.， Phys. Rev. Lett.， 2007， 99（11）， 115501—115504
11	Oganov A. R.， Chen J.， Gatti C.， Ma Y.， Glass C. W.， Liu Z.， Yu T.， Kurakevych O. O.， Solozhenko V. L.， Nature， 2009， 457（7231）， 863—867
12	Feng B.， Zhang J.， Zhong Q.， Li W.， Li S.， Li H.， Cheng P.， Meng S.， Chen L.， Wu K.， Nat. Chem.， 2016， 8， 563—568
13	Mannix A. J.， Zhou X. F.， Kiraly B.， Science， 2015， 350（6267）， 1513—1516
14	Li W. B.， Kong L. J.， Chen C. Y.， Gou J.， Sheng S. H.， Zhang W. F.， Li H.， Chen L.， Cheng P.， Wu K. H.， ScienceBulletin， 2018， 63（5）， 282—286
15	Wang J.， Liu Y.， Li Y. C.， ChemPhysChem， 2009， 10（17）， 3119—3121
16	Wang J.， Zhao H. Y.， Liu Y.， ChemPhysChem， 2014， 15（16）， 3453—3459
17	Ciuparu D.， Klie R. F.， Zhu Y.， Pfefferle L.， J. Phys. Chem. B， 2004， 108（13）， 3967—3969
18	Kresse G.， Furthmüller， J.， Phys. Rev. B， 1996， 54（16）， 11169—11186
19	Kresse G.， Joubert D.， Phys. Rev. B， 1999， 59（3）， 1758—1775
20	Perdew J. P.， Burke K.， Phys. Rev. Lett.， 1996， 77（18）， 3865—3868
21	Grimme S.， Antony J.， Ehrlich S.， Krieg H.， J. Chem. Phys.， 2010， 132（15）， 154104—154107
22	Kunstmann J.， Bezugly V.， Rabbel H.， Advanced Functional Materials， 2014， 24（26）， 4127—4134
23	Bezugly V.， Kunstmann J.， Grundko Tter⁃Stock B.， ACS Nano， 2011， 5（6）， 4997—5005
24	Gonzalez Szwacki N.， Sadrzadeh A.， Yakobson B. I.， Phys. Rev. Lett.， 2007， 98（16）， 166804—166807
25	Tang W.， Sanville E.， Henkelman G.， J. Phys. Condens. Matter.， 2009， 21（8）， 084204—084207

[1]	HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane [J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196.
[2]	JIANG Hongbin, DAI Wenchen, ZHANG Rao, XU Xiaochen, CHEN Jie, YANG Guang, YANG Fenglin. Research on Co₃O₄/UiO-66@α-Al₂O₃ Ceramic Membrane Separation and Catalytic Spraying Industry VOCs Waste Gas [J]. Chem. J. Chinese Universities, 2022, 43(6): 20220025.
[3]	HAO Honglei, MENG Fanyu, LI Ruoyu, LI Yingqiu, JIA Mingjun, ZHANG Wenxiang, YUAN Xiaoling. Biomass Derived Nitrogen Doped Porous Carbon Materials as Adsorbents for Removal of Methylene Blue in Water [J]. Chem. J. Chinese Universities, 2022, 43(6): 20220055.
[4]	WONG Honho, LU Qiuyang, SUN Mingzi, HUANG Bolong. Rational Design of Graphdiyne-based Atomic Electrocatalysts： DFT and Self-validated Machine Learning [J]. Chem. J. Chinese Universities, 2022, 43(5): 20220042.
[5]	WANG Hongning, HUANG Li, QING Jiang, MA Tengzhou, JIANG Wei, HUANG Weiqiu, CHEN Ruoyu. Activation of Biochar from Cattail and the VOCs Adsorption Application [J]. Chem. J. Chinese Universities, 2022, 43(4): 20210824.
[6]	MENG Xianglong, YANG Ge, GUO Hailing, LIU Chenguang, CHAI Yongming, WANG Chunzheng, GUO Yongmei. Synthesis of Nano-zeolite and Its Adsorption Performance for Hydrogen Sulfide [J]. Chem. J. Chinese Universities, 2022, 43(3): 20210687.
[7]	CHEN Xiaolu, YUAN Zhenyan, ZHONG Yingchun, REN Hao. Preparation of Triphenylamine Based PAF-106s via Mechanical Ball Milling and C2 Hydrocarbons Adsorption Property [J]. Chem. J. Chinese Universities, 2022, 43(3): 20210771.
[8]	TAN Lejian, ZHONG Xuanshu, WANG Jin, LIU Zongjian, ZHANG Aiying, YE Lin, FENG Zengguo. Low Critical Dissolution Temperature Behavior of β⁃Cyclodextrin and Its Application in the Preparation of β⁃Cyclodextrin Sheet Crystal with Ordered Nano⁃channel [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220405.
[9]	LIU Yang, LI Wangchang, ZHANG Zhuxia, WANG Fang, YANG Wenjing, GUO Zhen, CUI Peng. Theoretical Exploration of Noncovalent Interactions Between Sc₃C₂@C₈₀ and ［12］Cycloparaphenylene Nanoring [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220457.
[10]	ZHENG Meiqi, MAO Fangqi, KONG Xianggui, DUAN Xue. Layered Double Hydroxides as Sorbent for Remediation of Radioactive Wastewater [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220456.
[11]	ZHOU Chengsi, ZHAO Yuanjin, HAN Meichen, YANG Xia, LIU Chenguang, HE Aihua. Regulation of Silanes as External Electron Donors on Propylene/butene Sequential Polymerization [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220290.
[12]	WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. Spectroscopic and Theoretical Studies on 5-Mercapto-1，3，4-thiadiazole-2-thione Microsolvation Clusters [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354.
[13]	TIAN Xiaokang, ZHANG Qingsong, YANG Shulin, BAI Jie, CHEN Bingjie, PAN Jie, CHEN Li, WEI Yen. Porous Materials Inspired by Microbial Fermentation： Preparation Method and Application [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220216.
[14]	CHENG Yuanyuan, XI Biying. Theoretical Study on the Fragmentation Mechanism of CH₃SSCH₃ Radical Cation Initiated by OH Radical [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220271.
[15]	ZHANG Chi, SUN Fuxing, ZHU Guangshan. Synthesis， N₂ Adsorption and Mixed-matrix Membrane Performance of Bimetal Isostructural CAU-21 [J]. Chem. J. Chinese Universities, 2022, 43(1): 20210578.

Density Functional Theory Study of NH₃ Adsorption on Boron Nanotubes

RichHTML

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 8

References 25

Related Articles 15

Recommended Articles

Metrics

Comments