Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study
Tài liệu tham khảo
Feng, 2017, Highly sensitive MoTe2 chemical sensor with fast recovery rate through gate biasing, 2D Mater., 4, 025018, 10.1088/2053-1583/aa57fe
Huo, 2014, Photoresponsive and Gas Sensing Field-Effect Transistors based on Multilayer WS2 Nanoflakes, Sci. Rep., 4, 5209, 10.1038/srep05209
Ruppert, 2014, Optical properties and band gap of single- and few-layer MoTe2 crystals, Nano Lett., 14, 6231, 10.1021/nl502557g
Zhang, 2017, Room-temperature SO2 gas-sensing properties based on a metal-doped MoS2 nanoflower: an experimental and density functional theory investigation, J. Mater. Chem. A, 5, 10.1039/C7TA07001B
Choi, 2016, Non-Lithographic Fabrication of All-2D α-MoTe2 Dual Gate Transistors, Adv. Funct. Mater., 26, 3146, 10.1002/adfm.201505346
Chhowalla, 2013, The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets, Nat. Chem., 5, 263, 10.1038/nchem.1589
Baek, 2017, A highly sensitive chemical gas detecting transistor based on highly crystalline CVD-grown MoSe2 films, Nano Res., 10, 2904, 10.1007/s12274-017-1725-x
Donarelli, 2015, Response to NO2 and other gases of resistive chemically exfoliated MoS2-based gas sensors, Sens. Actuators, B Chem., 207, 602, 10.1016/j.snb.2014.10.099
Sun, 2017, Effect of Nb doping on chemical sensing performance of two-dimensional layered MoSe2, Acs Appl Mater Interfaces, 9, 3817, 10.1021/acsami.6b14551
Ma, 2011, Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers, Phys. Chem. Chem. Phys., 13, 15546, 10.1039/c1cp21159e
Wang, 2018, MoTe2: A Promising Candidate for SF6 Decomposition Gas Sensors with High Sensitivity and Selectivity, IEEE Electron. Device Lett., 39, 292, 10.1109/LED.2017.2786322
Zhang, 2014, Two-dimensional semiconductors with possible high room temperature mobility, Nano Res., 7, 1731, 10.1007/s12274-014-0532-x
Aretouli, 2015, Two-dimensional semiconductor HfSe2 and MoSe2/HfSe2 van der Waals heterostructures by molecular beam epitaxy, Appl. Phys. Lett., 106, 699, 10.1063/1.4917422
Cheng, 2013, Band alignment of two-dimensional transition metal dichalcogenides: application in tunnel field effect transistors, Appl. Phys. Lett., 103, 329
Michael Schmidt, Air sensitivity of MoS2, MoSe2, MoTe2, HfS2 and HfSe2. 2016.
Fan, 2017, A DFT study of transition metal (Fe Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption, Comput. Mater. Sci., 138, 255, 10.1016/j.commatsci.2017.06.029
Ma, 2016, The adsorption of CO and NO on the MoS2 monolayer doped with Au, Pt, Pd, or Ni: A first-principles study, Appl. Surf. Sci., 383, 98, 10.1016/j.apsusc.2016.04.171
Cui, 2019, First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger, Appl. Surf. Sci., 494, 859, 10.1016/j.apsusc.2019.07.218
Wei, 2018, A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer, Nanomaterials, 8, 646, 10.3390/nano8090646
Cui, 2019, Dissolved gas analysis in transformer oil using Pd catalyst decorated MoSe2 monolayer: A first-principles theory, Sustain. Mater. Technol., 20, e00094
Cui, 2019, Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method, Appl. Surf. Sci., 470, 1035, 10.1016/j.apsusc.2018.11.230
Delley, 2000, From molecules to solids with the DMol3 approach, J. Chem. Phys., 113, 7756, 10.1063/1.1316015
Cui, 2018, Adsorption mechanism of SF6 decomposed species on pyridine-like PtN3 embedded CNT: A DFT study, Appl. Surf. Sci., 447, 594, 10.1016/j.apsusc.2018.03.232
Tkatchenko, 2009, Dispersion-corrected Møller-Plesset second-order perturbation theory, J. Chem. Phys., 131, 171, 10.1063/1.3213194
Delley, 2002, Hardness conserving semilocal pseudopotentials, Phys. Rev. B: Condens. Matter, 66, 155125, 10.1103/PhysRevB.66.155125
Cui, 2020, Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: a first-principles study, Appl. Surf. Sci., 512, 145759, 10.1016/j.apsusc.2020.145759
Cui, 2018, Adsorption behaviour of SF6 decomposed species onto Pd4-decorated single-walled CNT: a DFT study, Mol. Phys., 53, 1
Ju, 2017, Au cluster adsorption on perfect and defective MoS2 monolayers: structural and electronic properties, PCCP, 19, 10.1039/C7CP03062B
Wu, 2017, The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study, PCCP, 19, 10.1039/C7CP04021K
Ding, 2016, Thermoelectric properties of monolayer MSe2 (M = Zr, Hf): low lattice thermal conductivity and a promising figure of merit, Nanotechnology, 27, 375703, 10.1088/0957-4484/27/37/375703
Yue, 2015, HfSe2 Thin Films: 2D transition metal dichalcogenides grown by molecular beam epitaxy, Acs NANO, 9, 474, 10.1021/nn5056496
Jiang, 2018, First Principles Study on the CO Oxidation on Mn-Embedded Divacancy Graphene, Front. Chem., 6, 187, 10.3389/fchem.2018.00187
Guo, 2018, Transition metal (Pd, Pt, Ag, Au) decorated InN monolayer and their adsorption properties towards NO2: Density functional theory study, Appl. Surf. Sci., 455, 106, 10.1016/j.apsusc.2018.05.116
Zhao, 2016, Adsorption of gas molecules on Cu impurities embedded monolayer MoS2: A first-principles study, Appl. Surf. Sci., 382, 280, 10.1016/j.apsusc.2016.04.158
Ma, 2018, C3N monolayers as promising candidates for NO2 sensors, Sens. Actuators, B Chem., 10.1016/j.snb.2018.03.159
Ao, 2010, High-capacity hydrogen storage in Al-adsorbed graphene, Phys. Rev. B-Condensed Matter, 81, 2498, 10.1103/PhysRevB.81.205406
Kou, 2014, Phosphorene as a superior gas sensor: selective adsorption and distinct I-V response, J. Phys. Chem. Lett., 5, 2675, 10.1021/jz501188k
Wang, 2018, Adsorption of SF6 decomposition components on Pt3-TiO2 (1 0 1) surface: A DFT study, Appl. Surf. Sci., 459, 242, 10.1016/j.apsusc.2018.07.219
Ma, 2016, Repairing sulfur vacancies in the MoS2 monolayer by using CO, NO and NO2 molecules, J. Mater. Chem. C, 4, 7093, 10.1039/C6TC01746K
Cui, 2019, Rh-doped MoSe2 as toxic gas scavenger: A first-principles study, Nanoscale Advances, 2019, 772, 10.1039/C8NA00233A
Kang, 2016, First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li–O2 Battery, The Journal of Physical Chemistry Letters, 7, 2803, 10.1021/acs.jpclett.6b01071
Kang, 2019, First-principles computational design of unknown flat arsenene epitaxially grown on copper substrate, Appl. Surf. Sci., 467, 561, 10.1016/j.apsusc.2018.10.211
Hwang, 2019, Design of active bifunctional electrocatalysts using single atom doped transition metal dichalcogenides, Appl. Surf. Sci., 471, 545, 10.1016/j.apsusc.2018.11.147
Pyykkö, 2009, Molecular single-bond covalent radii for elements 1–118, Chemistry, 15, 186, 10.1002/chem.200800987
Allian, 2011, Chemisorption of CO and mechanism of CO oxidation on supported platinum nanoclusters, J. Am. Chem. Soc., 133, 4498, 10.1021/ja110073u
Sun, 2013, Nitric oxide sensors using combination of p- and n-type semiconducting oxides and its application for detecting NO in human breath, Sens. Actuators, B Chem., 186, 117, 10.1016/j.snb.2013.05.090
Ma, 2018, Repairing single and double atomic vacancies in a C3N monolayer with CO or NO molecules: a first-principles study, Phys. Chem. Chem. Phys., 20, 10.1039/C8CP01653D
Yang, 2017, Phosphorene: a promising candidate for highly sensitive and selective SF6 decomposition gas sensors, IEEE Electron Device Lett., 38, 963, 10.1109/LED.2017.2701642
Zhang, 2009, Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study, Nanotechnology, 20, 185504, 10.1088/0957-4484/20/18/185504
Peng, 2004, Ab initio study of CNT NO2 gas sensor, Chem. Phys. Lett., 387, 271, 10.1016/j.cplett.2004.02.026