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Surfaces and Interfaces, 2021, 27, 101580
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Mo2C-Based Microfluidic Gas Sensor Detects SF6 Decomposition Components: A First-Principles Study

Li Liu, Guozhi Zhang, Zengting Wang, Jiawei Yuan, Senyuan Tan and Yi Li

Chemosensors, 2022, 10, 368
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Theoretical study of the Ptn (n = 1–4) nanoparticle functionalized BC3 nanosheets and their effects on the adsorption and sensing of SOx, CO2 and NO2 molecules

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J Nanopart Res, 2025, 27
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DFT study of response mechanism and selectivity of poly(3,4-ethylenedioxythiophene) towards CO2 and SO2 as gas sensor

Joyanta K. Saha, Md. Sanwar Hossain and Manik Kumer Ghosh

Struct Chem, 2019, 30, 1427
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Au (n = 1–4) cluster doped MoSe2 nanosheet as a promising gas-sensing material for C2H4 gas in oil-immersed transformer

Yingang Gui, Jinzhi Shi, Lingna Xu, Liang Ran and Xianping Chen

Applied Surface Science, 2021, 541, 148356
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Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Shiyuan Zhu and Shouxiao Ma

Applied Sciences, 2019, 9, 3390
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Vanadium‐Doped Molybdenum Diselenide Atomic Layers with Room‐Temperature Ferromagnetism

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ChemPhysChem, 2022, 23
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Al-Doped MoSe2 Monolayer as a Promising Biosensor for Exhaled Breath Analysis: A DFT Study

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ACS Omega, 2021, 6, 988
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Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study

Hao Cui, Pengfei Jia and Xiaoyan Peng

Applied Surface Science, 2020, 513, 145863
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Adsorption behavior of fluorides on Ag(1 1 1) and its doped surfaces: A first-principles calculation

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Chemical Engineering Science, 2023, 280, 119071
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Regulating the H2 selectivity of MoS2 sensors through synergistic metal–non-metal co-doping

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Adsorption and sensing of an anticancer drug on the boron nitride nanocones; a computational inspection

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Computer Methods in Biomechanics and Biomedical Engineering, 2021, 24, 151
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Adsorption performance of SO2 gases over the transition metal/P‒codoped graphitic carbon nitride: A DFT investigation

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Materials Chemistry and Physics, 2020, 243, 122602
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Identification of the nonlinear systems based on the kernel functions

Jimei Li, Feng Ding and Erfu Yang

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First-principles study on effective hydrogen adsorption and gas sensing on WSe2 surface by Pt modification and GaN heterojunction construction

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First-principles study of CO adsorption on zigzag ZnO nanoribbons towards nanosensor application

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Journal of Molecular Graphics and Modelling, 2022, 116, 108232
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Coadsorption of CO and CH4 on the Au doped SnO2 (110) surface: a first principles investigation

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Adsorption characteristic of Rh-doped MoSe2 monolayer towards H2 and C2H2 for DGA in transformer oil based on DFT method

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First‐principles Study of SO2 and NO Gas Sensors Based on SnTe Monolayer

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ChemistrySelect, 2022, 7
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Outstanding sensing property of Cu-substituted MoTe2 monolayer upon SF6 decomposed species from first-principles calculations

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Cu-decorated ZnO monolayer as a promising gas sensor in dry-type transformers: A first-principles study

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Adsorption of H2 and C2H2 onto Rh-decorated InN monolayer and the effect of applied electric field

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Molecular Physics, 2022, 120
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Parameter estimation for an exponential autoregressive time series model by the Newton search and multi-innovation theory

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International Journal of Systems Science, 2021, 52, 2630
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First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger

Hao Cui, Xiaoxing Zhang, Yi Li, Dachang Chen and Ying Zhang

Applied Surface Science, 2019, 494, 859
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Ab Initio Study of SOF2 and SO2F2 Adsorption on Co-MoS2

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ACS Omega, 2019, 4, 2517
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Adsorption of a MoSe2-Based Sensor for Fluorocarbon Gas Decomposition Products in Gas-Insulated Switchgear: A First Principles Analysis

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DFT-based adsorption studies of CNCl, HCN, and NH3 on metal-doped diamane

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Applied Surface Science, 2024, 670, 160672
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Tailoring the adsorption properties of iridium and osmium cluster functionalized WSe2 nanosheets towards NO2, SO2 and SO2F2 molecules: A DFT study

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Computational and Theoretical Chemistry, 2025, 1251, 115305
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Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: A systematic DFT study

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2D β-tellurene: Increase sensitivity toward toxic cyanide molecules

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First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers

Haiming Wang, Hailong Wu and Hao Cui

Computational and Theoretical Chemistry, 2022, 1209, 113586
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Vacancy-driven resistive switching behavior based on wafer-scale MoSe2 artificial synapses

Jixiang Zhong, Xin Lin, Han Sun, Fang Wang, Kai Liu, Junqing Wei, Zewen Li, Yujing Ji, Peng Liu, Weili Liu and Kailiang Zhang

Applied Surface Science, 2024, 678, 161050
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First-principles investigation upon H2 and C2H2 adsorptions on the Ag-decorated InN monolayer for gas sensor development

Shouzhuang Pi, Tianyu Yang, Qiang Zhang and Yun Liu

Computational and Theoretical Chemistry, 2021, 1206, 113479
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Structural and electronic properties of armchair graphene nanoribbons functionalized with fluorine

Kamal K. Jha, Neha Tyagi, Neeraj K. Jaiswal and Pankaj Srivastava

Physics Letters A, 2019, 383, 125949
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The potential application of SiC2 monolayer in sensing acetaldehyde, acetone, and ammonia gases as health screening biomarkers and air pollutants: a DFT study

Khalil Seidali Javanmardi and Zahra Karami Horastani

Eur. Phys. J. Plus, 2024, 139
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Electronic properties of Ptn (n = 4, 13, 15) nanoclusters decorated MoSe2 monolayer and its effect on C2H2 adsorption: First principles study

Yingang Gui, Ying Chen, Xin He, Lingna Xu and Xianping Chen

Applied Surface Science, 2021, 563, 150375
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Mn-doped SnTe monolayer as toxic gas scavenger or sensor based on first-principles study

Guang Wei, Jianhua Pang, Jiwei Zhang, Hui Chen, Kuanyi Wang, Jin Yan and Songrui Wei

Phys. Scr., 2023, 98, 075941
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Tuned sensing performance of GeS2 monolayers upon CO and C2H2 in oil-immersed voltage transformers: a first-principles comparison among pristine, S-defected, and Ni-doped surfaces

Liu Sun, Run Fang, Jinkun Li, Ye Wang and Guozhi Zhang

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Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study

Muhammad Hamid Butt, Syeda Huda Mehdi Zaidi, Nabeela, Ayesha Khan, Khurshid Ayub, Muhammad Yar, Muhammad Ali Hashmi, Mirza Arfan Yawer and Muhammad Abid Zia

Molecular Catalysis, 2021, 509, 111630
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The adsorption and sensing mechanism of toxic gases HCN, NO2, NH3 and Cl2 on Mo, Ag-modified WSe2 monolayer: Insights from the first-principles computations

Sihan Cheng, Jinghao Chen, Wen Zeng and Qu Zhou

Materials Today Communications, 2023, 35, 105906
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Enhancing sensitivity of C3N monolayer to CH4 molecule through doping 3d transition metal: A first-principles study

Jing Liang, Su-Fang Wang, Li-Yong Chen, Dan Xue, You Xie, Chunli Zheng and Yu-Ling Song

Surfaces and Interfaces, 2025, 56, 105671
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Noble metal (Pd and Pt)-doped ZrSe2 monolayer as promising gas sensing materials upon C4F7N decomposed species: A first-principles study

Shaohua Hu, Hailong Wu and Hao Cui

Inorganic Chemistry Communications, 2025, 181, 115159
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Enhanced Electronic and Magnetic Properties of N2O Gas Adsorbed Mn-Doped MoSe2 Monolayer

Neha Mishra, Bramha P. Pandey, Brijesh Kumar and Santosh Kumar

IEEE Trans. Electron Devices, 2022, 69, 1634
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Theoretical investigation of the adsorption behaviors of mercaptopurine drug on the Pd and Pt functionalized MoSe2 nanosheets: Applications to drug delivery systems

Munthar Kadhim Abosaoda, Farag M.A. Altalbawy, Nikunj Rachchh, N. Beemkumar, Jajneswar Nanda, Yashwant Singh Bisht, Shoira Formanova, Deepak Gupta, Prakhar Tomar and Khursheed Muzammil

Computational and Theoretical Chemistry, 2026, 1255, 115494
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First-Principles Calculations of Gas-Sensing Properties of Pd Clusters Decorated AlNNTs to Dissolved Gases in Transformer Oil

Lingna Xu, Hanshan Zhu, Yingang Gui, Yingkai Long, Qian Wang and Pingan Yang

IEEE Access, 2020, 8, 162692
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Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation

V. Nagarajan and R. Chandiramouli

Journal of Molecular Graphics and Modelling, 2021, 109, 108034
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Pd-Decorated WTe2 Monolayer as a Favorable Sensing Material toward SF6 Decomposed Species: A DFT Study

Zhuoli Xu, Hao Cui and Guozhi Zhang

ACS Omega, 2023, 8, 4244
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First-principles insight into a Nb-embedded PdSe 2 monolayer for dissolved gas sensing in oil-immersed transformers of a regional power grid

Song Liu, Helin Ye, Guoxiang Liu, Jian Hu, Xuan Liu and Hao Cui

Molecular Physics, 2024, 122
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Improvement of sensing performance of SO2, SOF2, and SO2F2 gases on monolayer and bilayer HfSe2 under electric field

Noora H. Ali and Lafy F. Al-Badry

Micro and Nanostructures, 2023, 182, 207654
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Theoretical study of the adsorption behaviors of gas molecules on the Au-functionalized MoS2 nanosheets: A search for highly efficient gas sensors

Shiqiang Xu, Yong Zhang, Fu Xu, Chaoran Chen and Zhihao Shen

Computational and Theoretical Chemistry, 2020, 1188, 112935
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First-Principles Predictions of MoS2-WS2 In-Plane Heterostructures for Sensing Dissolved Gas Species in Oil-Immersed Transformers

Tian Tian, Xiu Zhou, Jiaying Yu, Jin Bai, Lei Chen, Ninghui He, Xiuguang Li, Heng Zhang and Hao Cui

ACS Omega, 2024, 9, 20253
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Adsorption and gas sensitivity properties of graphene and Rh-decorated graphene towards SF6 decomposed gases: A DFT study

Yushu Yu, Liang Zhao, Gang Jiang and Shiyin Ma

Diamond and Related Materials, 2024, 146, 111163
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Rh-doped MoTe2 Monolayer as a Promising Candidate for Sensing and Scavenging SF6 Decomposed Species: a DFT Study

Hongliang Zhu, Hao Cui, Dan He, Ziwen Cui and Xiang Wang

Nanoscale Res Lett, 2020, 15
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Adsorption and sensing of dissolved gas molecules in transformer oil on Rh-doped MoTe2 monolayer: A first-principles study

Bo Liu, Ye Yuan, Yong Gong, Rong Zhou, Peng Li and Hao Cui

Computational and Theoretical Chemistry, 2023, 1225, 114149
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Favourable adsorption and sensing properties of Pd-doped SnSSe monolayer towards H2 and C2H2 in the oil-immersed transformers

Keyong Zhang, Wei Yao, Yaoke Jin, Zihao Jia, Xibo Wu and Dalei Dong

Molecular Physics, 2022, 120
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Adsorption behavior analysis of CNCl on transition metal-doped fluorinated diamanes: A first-principles study

Weiyao Yu, Ruixiong Li, Sunan Tian, Jiaming Zhao, Yongliang Zhu and Pengcheng Zhu

The Journal of Chemical Physics, 2025, 162
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Improved gas sensing properties of copper-doped MoSe2 monolayers: a first-principles study on CO2 and NO2 adsorption

S N Jaiswal, Bramha P Pandey, Dharmendra Kumar, Neha Mishra, V K Tomar and Santosh Kumar

Phys. Scr., 2024, 99, 125907
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Unveiling the gas sensing potential of CxNy monolayer through ab initio screening

Mingyuzhi Sun, Mengshan Chen, Xinyue Cui, Zhemeng Zhao, Jinhu Wang, Li Liang and Yingtang Zhou

Surfaces and Interfaces, 2023, 42, 103313
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A first-principles insight into Pd-doped MoSe2 monolayer: A toxic gas scavenger

Shouxiao Ma, Liancun Su, Li Jin, Jinsheng Su and Ying Jin

Physics Letters A, 2019, 383, 125868
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Theoretical study of greenhouse gases on the zirconium oxide nanotube surface

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Chemical Physics Letters, 2020, 745, 137236
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Adsorption Performance of Noble-Metal Decorated InN Monolayer to CO: A Computational Study

Yupeng Liu, Qu Zhou, Baoliang Li and Wen Zeng

IEEE Sensors J., 2021, 21, 26586
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Promoting sensitivity and selectivity of NO2 gas sensor based on (P,N)-doped single-layer WSe2: A first principles study

Kang Duan, Wei Li, Chen Zhu, Jinze Li, Jie Xu and Xiangfu Wang

Results in Physics, 2022, 34, 105296
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Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

H. Badran, Kh. Eid, Sotirios Baskoutas and H. Ammar

Nanomaterials, 2022, 12, 1757
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Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery

Xiaoping Jiang, Dan Wu, Hao Cui, Kang Yan, Xu He, Xing Shen, Lai Chen, Yuefeng Su and Feng Wu

Journal of Materials Research and Technology, 2022, 21, 1110
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Ru-InN Monolayer as a Gas Scavenger to Guard the Operation Status of SF6 Insulation Devices: A First-Principles Theory

Hao Cui, Tun Liu, Ying Zhang and Xiaoxing Zhang

IEEE Sensors J., 2019, 19, 5249
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Pt & Pd decorated CNT as a workable media for SOF2 sensing: A DFT study

Hao Cui, Xiaoxing Zhang, Dachang Chen and Ju Tang

Applied Surface Science, 2019, 471, 335
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Aitken-based Acceleration Estimation Algorithms for a Nonlinear Model with Exponential Terms by Using the Decomposition

Yihong Zhou, Feng Ding, Ahmed Alsaedi and Tasawar Hayat

Int. J. Control Autom. Syst., 2021, 19, 3720
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Functionalized Mo2BX2 (X = H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase

Aarti Shukla, Gautam Sharma and Sailaja Krishnamurty

Applied Surface Science, 2023, 615, 156299
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Gas-sensing properties of Ptn-doped WSe2 to SF6 decomposition products

Lingna Xu, Yingang Gui, Wenjun Li, Qiaomei Li and Xianping Chen

Journal of Industrial and Engineering Chemistry, 2021, 97, 452
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CuO-Modified FePS3 Monolayer: A Two-Dimensional Sensing Material for Room Temperature Capture and Efficient Detection of VOCs

Yaning Liu, Yanfen Liu, Le Chen, Yang Zhao, Jianjun Li and Xiong Shen

Langmuir, 2025, 41, 32911
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Recent Progress in Chemiresistive Gas Sensing Technology Based on Molybdenum and Tungsten Chalcogenide Nanostructures

Ravindra Kumar Jha and Navakanta Bhat

Adv Materials Inter, 2020, 7
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Ni-decorated WS 2 -WSe 2 heterostructure as a novel sensing candidate upon C 2 H 2 and C 2 H 4 in oil-filled transformers: a first-principles investigation

Hailong Wu, Shan Zhong, Yuejing Bin, Xiaoping Jiang and Hao Cui

Molecular Physics, 2026, 124
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Ab-initio modelling for gas sensor device: based on Y-doped SnS2 monolayer

Swati Verma, Arun Kumar, Hemant Kumar, Rahul Baghel, Naveen Goel and Mohan L. Verma

Physica E: Low-dimensional Systems and Nanostructures, 2022, 135, 114962
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Pristine and Ni-doped WTe2 monolayer for adsorption and sensing of C2H2 and C2H4 in oil-immersed transformers: A DFT study

Fu Li, Feng Chen, Hao Cui and Xiaoping Jiang

Computational and Theoretical Chemistry, 2023, 1226, 114187
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CO adsorption on two-dimensional 2H-ZrO2 and its effect on the interfacial electronic properties: implications for sensing

Mubashar Ali, Junaid Munir, M Junaid Iqbal Khan, Masood Yousaf, M W Younis and M A Saeed

Phys. Scr., 2023, 98, 115801
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Selenium vacancy modulated MoSe2 for high-performance asymmetric supercapacitor

Jiahe Wang, Xinyao Sun, Dahai Qiao, Yao Zhang and Yanfang Gao

Journal of Energy Storage, 2026, 141, 119181
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A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment

V. P. Vinturaj, Ashish Kumar Yadav, Rohit Singh, Vivek Garg, Ritesh Bhardwaj, K. M. Ajith and Sushil Kumar Pandey

J Mol Model, 2024, 30
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Adsorption performance of harmful gas molecules over copper decorated aluminene: a DFT study

Muhammad Hassan, Iram Ibrahim, Abdul Majid, Saeed Ahmad Buzdar, Humaira Shaheen, Saleh S. Alarfaji and Muhammad Isa Khan

Adsorption, 2024, 30, 1437
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Gas sensing properties of defective tellurene on the nitrogen oxides: A first-principles study

Ziwei Xu, Zhenzhen Shi, Mingyuan Wang, Ruofei Song, Xiangzhao Zhang, Guiwu Liu and Guanjun Qiao

Sensors and Actuators A: Physical, 2021, 328, 112766
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Hydrogen molecule adsorption on the MoSe2 and selected-elements (Ru, Os, Rh, Ir, N and P)-doped MoSe2 monolayers as hydrogen storage materials

Benjawan Kaewruksa, Aijun Du and Vithaya Ruangpornvisuti

International Journal of Hydrogen Energy, 2024, 69, 1177
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A DFT study of dissolved gases generated of PD in converter transformer oil adsorbed on Ptn (n = 1 – 3) cluster doped MoS2 monolayer

Qiang Liu, Chen Mao, Yu Shang, Fan Wang, Jian Gao, Ziwei Wang, Wentao Zhang and Tianyan Jiang

Chemical Physics Letters, 2023, 830, 140821
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Density Functional Theory‐Based Adsorption Studies of ClO2 and Its Decomposition Products on Defective and Metal‐Doped Graphene

Pengcheng Zhu, Weiyao Yu, Jiaming Zhao and Yongliang Zhu

Physica Status Solidi (b), 2024, 261
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Favorable performance of WSe2 monolayer modified by chromium catalyst for sensing thermal runaway gases H2, CO and C2H4 using first-principles theory

Dan He, Yapeng Wang, Shoumiao Pi, Shouxiao Ma and Hao Cui

Computational and Theoretical Chemistry, 2023, 1230, 114377
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Ir4–BSe and Rh4–BSe heterojunction systems as highly efficient sensor platforms for detection of NO2, SO2 and SOCl2 gas molecules: A first principles study

Ali Khelef, Tatyana Orlova, Pinank Patel, Venkadeshwaran K, Bilakshan Purohit, Dhirendra Nath Thatoi, Yashwant Singh Bisht, V.S. Subrahmanyam, Baydaa Abd and Ahmed Mohammed Ahmed

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Selective Reduction of NO into N2 Catalyzed by the RhM2O3– Clusters (M = Ta, V, and Al): Importance of the Triatomic Lewis Acid–Base–Acid Mδ+–Rhδ––Mδ+ Site

Jin-You Chen, Yi Liu, Tong-Mei Ma, Zi-Yu Li and Xiao-Na Li

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Rh-Doped ZnO Monolayer as a Potential Gas Sensor for Air Decomposed Species in a Ring Main Unit: A First-Principles Study

Yan Wang, Xin Yang, Cong Hu and Tian Wu

ACS Omega, 2021, 6, 15878
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Sensing properties of NO2 gas sensor based on nonmetal doped α-AsP monolayer: A first-principles study

Guo-Xiang Chen, Xiao-Na Chen, Dou-Dou Wang, Guo An and Jian-Min Zhang

Materials Science in Semiconductor Processing, 2022, 139, 106319
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The adsorption and sensing performances of (6,0) boron nitride nanotube toward mustard gas: a DFT study

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Pd-doped GeTe monolayer as a promising gas scavenger upon H2, CO and C2H2 in oil-immersed transformers: a first-principles study

Shuying Wang

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Improvement of the arsine adsorption by doping on monolayer MoS2

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Adsorption of toxic gases on metal doped C3N monolayer: A theoretical study

Chan Xu, Yongxin Hu, Wei Wang and Jianyi Ma

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Gas-Sensing Properties of Cu2S–MoSe2 Nanosheets to NO2 and NH3 Gases

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Theoretical study on the reaction kinetics of CO oxidation by nitrogen-doped graphene catalysts with different ligand structures

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A DFT investigation of dissolved hydrocarbon gas species adsorption onto NiO-modified MoTe2 monolayer in oil-immersed transformers

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Adsorption and gas-sensing properties of the metal (Co and Zr) modified MoSe2 monolayer upon air pollution gases (C6H6, CH3CHO and CO)

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Computational and Theoretical Chemistry, 2022, 1209, 113611
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CuO–SnO2 sensor for room-temperature CO detection: Experiments and DFT calculations

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Adsorption and sensing performances of Rh-embedded PtSe2 monolayer upon CO and HCHO in dry-type reactors: A first-principles study

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Chemical Physics, 2022, 562, 111652
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First principles investigation on MoO3 as room temperature and high temperature hydrogen gas sensor

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Exploration of Ni-doped BN monolayer as a promising gas sensor for air decomposed species in the high-voltage switchgears

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Computational and Theoretical Chemistry, 2021, 1198, 113175
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Pd-doped h-BN monolayer: a promising gas scavenger for SF6 insulation devices

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Adsorption, 2020, 26, 619
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Enhancing adsorption and sensing performances of pristine and Ni cluster doped HfSe2 monolayers to SF6 decomposition gases: A DFT study

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Computational and Theoretical Chemistry, 2023, 1226, 114207
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Materials, 2024, 17, 5487
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