p-CuO/n-ZnO Heterojunction Structure for the Selective Detection of Hydrogen Sulphide and Sulphur Dioxide Gases: A Theoretical Approach

被引：14

作者：

Albargi, Hasan ^{[1
,2
]}

Ammar, Hussein Y. ^{[2
,3
]}

Badran, Heba M. ^{[2
,3
]}

Algadi, Hassan ^{[1
,4
]}

Umar, Ahmad ^{[1
,5
]}

机构：

[1] Najran Univ, Promising Ctr Sensors & Elect Devices PCSED, Najran 11001, Saudi Arabia

[2] Najran Univ, Fac Sci & Arts, Dept Phys, Najran 11001, Saudi Arabia

[3] Ain Shams Univ, Fac Educ, Phys Dept, Cairo 11566, Egypt

[4] Najran Univ, Dept Elect Engn, Najran 11001, Saudi Arabia

[5] Najran Univ, Fac Sci & Arts, Dept Chem, Najran 11001, Saudi Arabia

来源：

COATINGS | 2021年 / 11卷 / 10期

关键词：

CuO/ZnO heterostructure; gas sensors; H2S gas; SO2; gas; DFT; SENSOR DEVICE; ELECTROCHEMICAL SENSOR; DETECTION PERFORMANCE; ADSORPTION; SURFACE; TEMPERATURE; CHEMISTRY; CATALYST; LASERS; DFT;

D O I：

10.3390/coatings11101200

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

DFT calculations at the B3LYP/LanL2DZ level of theory were utilized to investigate the adsorption of H2S and SO2 gases on the electronic properties of CuO-ZnO heterojunction structures. The results were demonstrated from the standpoint of adsorption energies (E-ads), the density of states (DOS), and NBO atomic charges. The obtained values of the adsorption energies indicated the chemisorption of the investigated gases on CuO-ZnO heterojunction. The adsorption of H2S and SO2 gases reduced the HOMO-LUMO gap in the Cu2Zn10O12 cluster by 4.98% and 43.02%, respectively. This reveals that the Cu2Zn10O12 cluster is more sensitive to the H2S gas than the SO2 gas. The E-ads values for SO2 and H2S were -2.64 and -1.58 eV, respectively. Therefore, the Cu2Zn10O12 cluster exhibits a higher and faster response-recovery time to H2S than SO2. Accordingly, our results revealed that CuO-ZnO heterojunction structures are promising candidates for H2S- and SO2-sensing applications.

引用

页数：13

共 69 条

[1] Adsorption and magnetic properties of Cu11MO12 (M = Cu, Ni and Co): Ab initio study [J].

Abdel-Latif, I. A. ;

Ammar, H. Y. .

RESULTS IN PHYSICS, 2017, 7 :4419-4426

[2] DFT Study of Dissociative Adsorption of Hydrogen Sulfide on Cu(111) and Au(111) [J].

Abufager, P. N. ;

Lustemberg, P. G. ;

Crespos, C. ;

Busnengo, H. F. .

LANGMUIR, 2008, 24 (24) :14022-14026

[3] Sensing Ability of Ferroelectric Oxide Nanowires Grown in Templates of Nanopores [J].

Aleksandrova, Mariya ;

Tsanev, Tsvetozar ;

Gupta, Ashish ;

Singh, Ajaya Kumar ;

Dobrikov, Georgi ;

Videkov, Valentin .

MATERIALS, 2020, 13 (07)

[4] CH2O adsorption on M (M = Li, Mg and Al) atom deposited ZnO nano-cage; DFT study [J].

Ammar H.Y. .

Key Engineering Materials, 2018, 786 :384-392

[5] ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study [J].

Ammar, H. Y. ;

Badran, H. M. ;

Umar, Ahmad ;

Fouad, H. ;

Alothman, Othman Y. .

COATINGS, 2019, 9 (11)

[6] Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study [J].

Ammar, H. Y. ;

Badran, H. M. .

HELIYON, 2019, 5 (10)

[7] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[8] Electrochemical Sensor Based on Electrospun Three-Dimensional Carbon Nanofibers to Determine Trace Levels of Cu(II) [J].

Cheng, Hao ;

Zhou, Zhengyuan ;

Qin, Danfeng ;

Huang, Wenyi ;

Feng, Jun ;

Tang, Tingfan ;

Hu, Guangzhi ;

Li, Lijun .

SCIENCE OF ADVANCED MATERIALS, 2020, 12 (05) :693-700

[9] Micro/nanostructured gas sensors: the physics behind the nanostructure growth, sensing and selectivity mechanisms [J].

Chowdhury, N. K. ;

Bhowmik, B. .

NANOSCALE ADVANCES, 2021, 3 (01) :73-93

[10] Enhanced NO2 and SO2 sensor response under ambient conditions by polyol synthesized Ni doped SnO2 nanoparticles [J].

Das, Soumitra ;

Girija, K. G. ;

Debnath, A. K. ;

Vatsa, R. K. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 854

← 1 2 3 4 5 6 7 →