Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

doi:10.3866/PKU.WHXB201710161

物理化学学报 >> 2018, Vol. 34 >> Issue (5): 537-542.doi: 10.3866/PKU.WHXB201710161

所属专题：密度泛函理论中的化学概念专刊

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

DEB Jyotirmoy,PAUL Debolina,PEGU David,SARKAR Utpal*()

Department of Physics, Assam University, Silchar-788011, India

收稿日期:2017-08-02 发布日期:2018-01-24
通讯作者: SARKAR Utpal E-mail:utpalchemiitkgp@yahoo.com
基金资助:
JD is thankful to Department of Science and Technology, New Delhi, India for the INSPIRE Fellowship Award (Grant No. DST/INSPIRE Fellowship/2015/IF150892)

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR*()

Department of Physics, Assam University, Silchar-788011, India

Received:2017-08-02 Published:2018-01-24
Contact: Utpal SARKAR E-mail:utpalchemiitkgp@yahoo.com
Supported by:
JD is thankful to Department of Science and Technology, New Delhi, India for the INSPIRE Fellowship Award (Grant No. DST/INSPIRE Fellowship/2015/IF150892)

摘要/Abstract

摘要：

Herein we have investigated the interaction between hydrazoic acid (HN₃) and a pristine graphyne system based on density functional theory (DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pristine graphyne has a band gap of 0.453 eV, which decreases to 0.424 eV when HN₃ is adsorbed on graphyne. The electrical conductivity of HN₃-adsorbed graphyne is greater than that of its pristine counterpart. Charge transfer analysis reveals that the HN₃-adsorbed graphyne system behaves as an n-type semiconductor; however, its pristine analogue acts as an intrinsic semiconductor. Pristine graphyne has zero dipole moment; however, its interaction with HN₃ increases its dipole moment. The electronic properties of graphyne is significantly influenced by the presence of HN₃, leading to the possibility of designing graphyne-based sensors for HN₃ detection.

关键词: Graphyne, HN₃ molecule, DFT, Electronic property, Adsorption, Gas sensor

Abstract:

Key words: Graphyne, HN₃ molecule, DFT, Electronic property, Adsorption, Gas sensor

DEB Jyotirmoy,PAUL Debolina,PEGU David,SARKAR Utpal. Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study[J]. 物理化学学报, 2018, 34(5), 537-542. doi: 10.3866/PKU.WHXB201710161

Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR. Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study[J]. Acta Phys. -Chim. Sin. 2018, 34(5), 537-542. doi: 10.3866/PKU.WHXB201710161

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB201710161

https://www.whxb.pku.edu.cn/CN/Y2018/V34/I5/537

参考文献

1	Kroto H. W. ; Heath J. R. ; O'Brien S. C. ; Curl R. F. ; Smalley R. E. Nature 1985, 318, 162.
2	Iijima S. Nature 1991, 354, 56.
3	Novoselov K. S. ; Geim A. K. ; Morozov S. V. ; Jiang D. ; Zhang Y. ; Dubonos S. V. ; Grigorieva I. V. ; Firsov A. A. Science 2004, 306, 666.
4	Georgakilas V. ; Perman J. A. ; Tucek J. ; Zboril R. Chem. Rev. 2015, 115, 4744.
5	Lu H. ; Li S. -D. J. Mater. Chem. C 2013, 1, 3677.
6	Yang M. -Q. ; Zhang N. ; Xu Y. -J. ACS Appl. Mater. Interfaces 2013, 5, 1156.
7	Deng W. -Q. ; Matsuda Y. ; Goddard W. A. J. Am. Chem. Soc. 2007, 129, 9834.
8	Romo-Herrera J. M. ; Terrones M. ; Terrones H. ; Meunier V. ACS Nano 2008, 2, 2585.
9	Baughman R. H. ; Eckhardt H. ; Kertesz M. J. Chem. Phys. 1987, 87, 6687.
10	Narita N. ; Nagai S. ; Suzuki S. ; Nakao K. Phys. Rev. B 1998, 58, 11009.
11	Malko D. ; Neiss C. ; Viñes F. ; Görling A. Phys. Rev. Lett. 2012, 108, 086804.
12	Kondo M. ; Nozaki D. ; Tachibana M. ; Yumura T. ; Yoshizawa K. Chem. Phys. 2005, 312, 289.
13	Singh N. B. ; Bhattacharya B. ; Sarkar U. Struct. Chem. 2014, 25, 1695.
14	Koo J. ; Huang B. ; Lee H. ; Kim G. ; Nam J. ; Kwon Y. ; Lee H. J. Phys. Chem. C 2014, 118, 2463.
15	Shayeganfar F. J. Phys. Chem. C 2015, 119, 12681.
16	Deb J. ; Bhattacharya B. ; Sarkar U. J. Phys.: Conf. Ser. 2016, 759, 012038.
17	Bhattacharya B. ; Sarkar U. J. Phys. Chem. C 2016, 120, 26793.
18	Kang J. ; Li J. ; Wu F. ; Li S.-S. ; Xia J. -B. J. Phys. Chem. C 2011, 115, 20466.
19	Bhattacharya B. ; Singh N. B. ; Sarkar U. Int. J. Quantum Chem 2015, 115, 820.
20	Pan J. ; Du S. ; Zhang Y. ; Pan L. ; Zhang Y. ; Gao H. ; Pantelides S. T. Phys. Rev. B 2015, 92, 205429.
21	Li C. ; Li J. ; Wu F. ; Li S.-S. ; Xia J.-B. ; Wang L. -W. J. Phys. Chem. C 2011, 115, 23221.
22	Guo Y. ; Jiang K. ; Xu B. ; Xia Y. ; Yin J. ; Liu Z. J. Phys. Chem. C 2012, 116, 13837.
23	Hwang H. J. ; Koo J. ; Park M. ; Park N. ; Kwon Y. ; Lee H. J. Phys. Chem. C 2013, 117, 691.
24	Deb J. ; Paul D. ; Sarkar U. AIP Conf. Proc. 2017, 1832, 050106.
25	Baheshtian J. ; Peyghan A. A. ; Bagheri Z. ; Tabar M. B. Struct. Chem. 2014, 25, 1.
26	Deb J. ; Bhattacharya B. ; Sarkar U. AIP Conf. Proc. 2016, 1731, 050081.
27	Omidvar A. ; Mohajeri A. Mol. Phys. 2015, 113, 3900.
28	Deb J. ; Bhattacharya B. ; Paul D. ; Sarkar U. Phys. E 2016, 84, 330.
29	Srinivasu K. ; Ghosh S. K. J. Phys. Chem. C 2012, 116, 5951.
30	Bhattacharya B. ; Sarkar U. ; Seriani N. J. Phys. Chem. C 2016, 120, 26579.
31	Chattaraj P. K. ; Sarkar U. Int. J. Quantum Chem. 2003, 91, 633.
32	Chattaraj P. K. ; Sarkar U. ; Parthasarathi R. ; Subramanian V. Int. J. Quantum Chem. 2005, 101, 690.
33	Chattaraj P. K. ; Sarkar U. Comp. Theor. Chem 2007, 19, 269.
34	Sarkar U. ; Khatua M. ; Chattaraj P. K. Phys. Chem. Chem. Phys. 2012, 14, 1716.
35	Sarkar U. ; Giri S. ; Chattaraj P. K. J. Phys. Chem. A 2009, 113, 10759.
36	Khatua M. ; Sarkar U. ; Chattaraj P. K. Eur. Phys. J. D 2014, 68, 1.
37	Chattaraj P. K. ; Khatua M. ; Sarkar U. Int. J. Quantum Chem. 2015, 115, 144.
38	Deb J. ; Bhattacharya B. ; Singh N. B. ; Sarkar U. Struct. Chem. 2016, 27, 1221.
39	Peyghan A. A. ; Rastegar S. F. ; Hadipour N. L. Phys. Lett. A 2014, 378, 2184.
40	Majidi R. ; Karami A. R. Phys. E 2014, 59, 169.
41	Shekar S. C. ; Swathi R. S. J. Phys. Chem. C 2014, 118, 4516.
42	Ordejón P. ; Artacho E. ; Soler J. M. Phys. Rev. B 1996, 53, R10441.
43	Soler J. M. ; Artacho E. ; Gale J. D. ; García A. ; Junquera J. ; Ordejón P. ; Portal D. S. J. Phys. Condens. Matter 2002, 14, 2745.
44	Perdew J.P. ; Burke K. ; Ernzerhof M. Phys. Rev. Lett. 1996, 77, 3865.
45	Troullier N. ; Martins J. Solid State Commun 1990, 74, 613.
46	Grimme S. J. Comput. Chem. 2006, 27, 1787.
47	Parr R. G. ; Chattaraj P. K. J. Am. Chem. Soc. 1991, 113, 1854.
48	Ghara M. ; Pan S. ; Deb J. ; Kumar A. ; Sarkar U. ; Chattaraj P. K. J. Chem. Sci. 2016, 10, 15378.

[1]	张利君, 吴有林, Tsubaki Noritatsu, 靳治良. CeO₂-Cu₂O 2D/3D S型异质结界面促进有序电荷转移以实现高效光催化析氢[J]. 物理化学学报, 2023, 39(12): 2302051 - .
[2]	魏珍, 李敏杰, 陆文聪. 应用于染料敏化太阳能电池的基于染料R6的含有不同吸电子基团的有机染料的理论研究[J]. 物理化学学报, 2021, 37(10): 1905084 - .
[3]	GEERLINGS Paul,DE PROFT Frank,FIAS Stijn. Analogies between Density Functional Theory Response Kernels and Derivatives of Thermodynamic State Functions[J]. 物理化学学报, 2018, 34(6): 699 -707 .
[4]	OROZCO-VALENCIA Ulises,GÁZQUEZ José L.,VELA Alberto. Reactivity of Indoles through the Eyes of a Charge-Transfer Partitioning Analysis[J]. 物理化学学报, 2018, 34(6): 692 -698 .
[5]	CONTRERAS-GARCíA Julia,YANG Weitao. Perspective: Chemical Information Encoded in Electron Density[J]. 物理化学学报, 2018, 34(6): 567 -580 .
[6]	殷迪,邱宗仰,李湃,李震宇. 采用优化的DFTB参数对铜(111)表面碳二聚化的分子动力学研究[J]. 物理化学学报, 2018, 34(10): 1116 -1123 .
[7]	郭云鹏,冯杰,李文英. Ni掺杂对Ni/MgO体系中电荷分配影响[J]. 物理化学学报, 2017, 33(9): 1796 -1802 .
[8]	吴海飞,陈耀,徐珊瑚,鄢永红,斯剑霄,谭永胜. PbTe (111)薄膜的分子束外延生长及其表面结构特性[J]. 物理化学学报, 2017, 33(2): 419 -425 .
[9]	陈华彬,章小慧,龚丽珍,何婧,许旋,徐志广,刘海洋. β位取代基对咔咯锰(Ⅴ)氧配合物电子吸收光谱的影响[J]. 物理化学学报, 2016, 32(8): 1983 -1989 .
[10]	胡慧萍,王梦,丁治英,姬广富. FT-IR、XPS和DFT研究水杨酸钠在针铁矿或赤铁矿上的吸附机理[J]. 物理化学学报, 2016, 32(8): 2059 -2068 .
[11]	马红星,葛婷婕,蔡倩倩,徐颖华,马淳安. 水溶液中银阴极对3,4,5,6-四氯吡啶甲酸脱氯反应的催化作用[J]. 物理化学学报, 2016, 32(7): 1715 -1721 .
[12]	FARMANZADEH Davood,REZAINEJAD Hamid. DFT Study of Adsorption of Diazinon, Hinosan, Chlorpyrifos and Parathion Pesticides on the Surface of B₃₆N₃₆ Nanocage and Its Fe Doped Derivatives as New Adsorbents[J]. 物理化学学报, 2016, 32(5): 1191 -1198 .
[13]	何禹,王一波. 分子间相互作用研究的APF-D密度泛函SAM色散校正方法改进[J]. 物理化学学报, 2016, 32(11): 2709 -2716 .
[14]	谢湖均, 牟望舒, 林芙蓉, 徐结慧, 雷群芳, 方文军. 杨梅酮的抗氧化活性[J]. 物理化学学报, 2013, 29(07): 1421 -1432 .
[15]	苏晓玲, 王越奎, 王炎, 贾杰, 高小丽. 含轴向咪唑配体的手性SalenCo(III)配合物ECD谱的理论解析[J]. 物理化学学报, 2011, 27(07): 1633 -1639 .

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

RichHTML

PDF

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

推荐阅读 0