Adsorption of toxic and harmful gas NO2 and SO2 on TM (Fe, Co and Ni) modified ZrSe2 monolayer: A DFT study

被引：15
作者：
Zhang, Bei [1 ]
Liu, Kui [2 ]
Xie, Kun [2 ]
Wang, Pengtao [2 ]
Lin, Long [2 ,3 ]
Su, Linlin [4 ]
机构：
[1] Jiaozuo Univ, Jiaozuo 454000, Henan, Peoples R China
[2] Henan Polytech Univ, Sch Mat Sci & Engn, Cultivating Base Key Lab Environm Friendly Inorgan, Jiaozuo 454000, Peoples R China
[3] Henan Polytech Univ, Sch Math & Informat, Jiaozuo 454000, Peoples R China
[4] Dalian Jiaotong Univ, Engn Res Ctr Continuous Extrus, Minist Educ, Dalian 116028, Liaoning, Peoples R China
来源：
MATERIALS TODAY COMMUNICATIONS | 2024年 / 39卷
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
DFT; ZrSe; 2; TM Modified; Adsorption energy; Gas sensing; GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-PROPERTIES; PRISTINE; TRANSITION; EFFICIENT; SENSOR;
D O I：
10.1016/j.mtcomm.2024.108483
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Based on density functional theory (DFT), the adsorption properties of ZrSe 2 monolayer modified by transition metals (Fe, Co and Ni) to NO 2 and SO 2 of two harmful gases are predicted in this paper. The calculation results indicate that ZrSe 2 monolayer modified by metal atom loading is more stable than that doped by metal atom. Therefore, the adsorption behavior of ZrSe 2 modified by metal atom loading on two harmful gases is studied. The results demonstrate that the adsorption energy of ZrSe 2 monolayer loaded with metal atoms can be significantly improved the adsorption energy of the system, and the chemical bond and charge transfer between metal atoms and gas molecules are generated, indicating a strong interaction between metal atoms and gas. Besides, NO 2 gas adsorption on a substrate loaded with metal atoms is superior than that of SO 2 gas. The Ni-ZrSe 2 system is suitable for NO 2 gas sensor, Fe-ZrSe 2 system and Co-ZrSe 2 system are suitable for SO 2 gas sensor according to the comparison of work function and recovery time of different gas configurations. Taken together, this study will provide new directions and theoretical foundations for possible applications of (Fe, Co and Ni)-ZrSe 2 monolayers in sensing and processing NO 2 and SO 2 gases.
引用
收藏
页数：9
相关论文
共 46 条
[1]   Prediction of a highly sensitive molecule sensor for SOx detection based on TiO2/MoS2 nanocomposites: a DFT study [J].
Abbasi, Amirali ;
Sardroodi, Jaber Jahanbin .
JOURNAL OF SULFUR CHEMISTRY, 2017, 38 (01) :52-68
[2]   Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study [J].
Chen, Dachang ;
Zhang, Xiaoxing ;
Tang, Ju ;
Cui, Zhaolun ;
Cui, Hao .
JOURNAL OF HAZARDOUS MATERIALS, 2019, 363 :346-357
[3]   Adsorption and gas-sensing properties of C2H4 , CH4, H2, H2O on metal oxides (CuO, NiO) modified SnS2 monolayer: A DFT study [J].
Chen, Ying ;
Gui, Yingang ;
Chen, Xianping .
RESULTS IN PHYSICS, 2021, 28
[4]   Enhanced adsorption and sensitivity for SF6 decomposition gas detection on penta PdSe2 monolayer: A Density Functional Theory investigation with van der Waals correction [J].
Chettri, Bibek ;
Karki, Prasanna ;
Chettri, Pronita ;
Das, Sanat Kr ;
Kunwar, Bhakta ;
Sharma, Bikash .
MATERIALS TODAY COMMUNICATIONS, 2023, 37
[5]   Adsorption and sensing of SO2 and SOF2 molecule by Pt-doped HfSe2 monolayer: A first-principles study [J].
Cui, Hao ;
Zhu, Hongliang ;
Jia, Pengfei .
APPLIED SURFACE SCIENCE, 2020, 530
[6]   DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S [J].
Cui, Hongyuan ;
Jiang, Jing ;
Gao, Chenshan ;
Dai, Fukang ;
An, Jia ;
Wen, Zhongquan ;
Liu, Yufei .
APPLIED SURFACE SCIENCE, 2022, 583
[7]   Oriented adsorption and efficient sensing of NO2 on MoSe2 monolayer: a comparative study with WSe2 monolayer [J].
Dong, Jin ;
Zhang, Yunfan ;
Tian, Feng Hui ;
Sun, Luxiao ;
Zhang, Jinghao .
MATERIALS TODAY CHEMISTRY, 2023, 28
[8]   Health effects of air pollutant mixtures (volatile organic compounds, particulate matter, sulfur and nitrogen oxides) - a review of the literature [J].
Fazakas, Emese ;
Neamtiu, Iulia A. ;
Gurzau, Eugen S. .
REVIEWS ON ENVIRONMENTAL HEALTH, 2024, 39 (03) :459-478
[9]   A highly sensitive and selective SnS2 monolayer sensor in detecting SF6 decomposition gas [J].
Guo, Shiying ;
Hu, Xuemin ;
Huang, Yong ;
Zhou, Wenhan ;
Qu, Hengze ;
Xu, Lili ;
Song, Xiufeng ;
Zhang, Shengli ;
Zeng, Haibo .
APPLIED SURFACE SCIENCE, 2021, 541
[10]   Adsorption Mechanism of SO2 on Transition Metal (Pd, Pt, Au, Fe, Co and Mo)-Modified InP3 Monolayer [J].
Hou, Tianyu ;
Zeng, Wen ;
Zhou, Qu .
CHEMOSENSORS, 2022, 10 (07)
12345