Adsorption and Sensing Properties of Ni-Modified InSe Monolayer Towards Toxic Gases: A DFT Study DOI Creative Commons

Jianhong Dong,

Xiaoqian Qiu,

Shuying Huang

et al.

Chemosensors, Journal Year: 2024, Volume and Issue: 12(10), P. 219 - 219

Published: Oct. 18, 2024

The emission of toxic gases from industrial production has intensified issues related to atmospheric pollution and human health. Consequently, the effective real-time monitoring removal these harmful have emerged as significant challenges. In this work, density functional theory (DFT) method was utilized examine adsorption behaviors electronic properties Ni-decorated InSe (Ni-InSe) monolayer when interacting with twelve (CO, NO, NO2, NH3, SO2, H2S, H2O, CO2, CH4, H2, O2, N2). A comparative assessment strength sensing performed through analyses structure, work function, recovery time. results show that Ni doping enhances electrical conductivity improves capabilities for six H2S). Furthermore, on Ni-InSe surface is characterized chemisorption, indicated by analysis energy, states, charge difference. Additionally, CO, SO2 in alterations bandgap Ni-InSe, changes 18.65%, 11.37%, 10.62%, −31.77%, respectively, underscoring its exceptional sensitivity. Moreover, exhibits a moderate time 3.24 s at 298 K SO2. regarded promising gas sensor detecting room temperature. This research establishes foundation development an Ni-InSe-based mitigating emissions.

Language: Английский

First-principles study of WS2 monolayer decorated with noble metals (Pt, Rh, Ir) as the promising candidates to detect nitrogenous poisonous gases DOI
Huihui Xiong, Shulin Zhang, Yingying Ma

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: unknown, P. 105363 - 105363

Published: Oct. 1, 2024

Language: Английский

Citations

5
Janus WSSe, WSTe, and WSeTe Nanosheets as Resistive and Optical Sensors for the Detection of SF6 Decomposition Gases DOI
Li Wang, Weiguang Feng,

Xinglong Yan

et al.

ACS Applied Nano Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 10, 2025

Language: Английский

Citations

0
DFT-driven design of efficient dual-atom electrocatalysts for lithium-sulfur batteries: Fe dimers supported on phthalocyanine DOI

Shaobo Jia,

Chou Wu,

Haiyan Zhu

et al.

Journal of Colloid and Interface Science, Journal Year: 2025, Volume and Issue: 688, P. 736 - 746

Published: Feb. 22, 2025

Language: Английский

Citations

0
Theoretical investigations of adsorption and sensing properties of M2Pc (M=Cr, Mo) monolayers towards volatile organic compounds DOI
Junhui Li,

Yifu Zhang,

Huihui Xiong

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2025, Volume and Issue: unknown, P. 136750 - 136750

Published: March 1, 2025

Language: Английский

Citations

0
Unlocking the sensing performance improvement of H-vacancy defect and Cu doping of diamane towards the SF6 decomposition gases DOI

Yifu Zhang,

Junhui Li, Haihui Zhang

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112779 - 112779

Published: May 1, 2025

Language: Английский

Citations

0
Effect of strain engineering on the highly controllable H2 purification performance of graphenylene-like boron nitride membranes: DFT calculations and MD simulations DOI
Wentao Guo, Qihua Hou,

Zhiyong Liu

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 54, P. 105112 - 105112

Published: Sept. 16, 2024

Language: Английский

Citations

0
Adsorption and Sensing Properties of Ni-Modified InSe Monolayer Towards Toxic Gases: A DFT Study DOI Creative Commons

Jianhong Dong,

Xiaoqian Qiu,

Shuying Huang

et al.

Chemosensors, Journal Year: 2024, Volume and Issue: 12(10), P. 219 - 219

Published: Oct. 18, 2024

The emission of toxic gases from industrial production has intensified issues related to atmospheric pollution and human health. Consequently, the effective real-time monitoring removal these harmful have emerged as significant challenges. In this work, density functional theory (DFT) method was utilized examine adsorption behaviors electronic properties Ni-decorated InSe (Ni-InSe) monolayer when interacting with twelve (CO, NO, NO2, NH3, SO2, H2S, H2O, CO2, CH4, H2, O2, N2). A comparative assessment strength sensing performed through analyses structure, work function, recovery time. results show that Ni doping enhances electrical conductivity improves capabilities for six H2S). Furthermore, on Ni-InSe surface is characterized chemisorption, indicated by analysis energy, states, charge difference. Additionally, CO, SO2 in alterations bandgap Ni-InSe, changes 18.65%, 11.37%, 10.62%, −31.77%, respectively, underscoring its exceptional sensitivity. Moreover, exhibits a moderate time 3.24 s at 298 K SO2. regarded promising gas sensor detecting room temperature. This research establishes foundation development an Ni-InSe-based mitigating emissions.

Language: Английский

Citations

0