Dft Perspective of Gas Sensing Properties of Fe-Decorated Monolayer Antimonene

[1]  M. Shakil,et al.  Computational designing of Au-decorated buckled bismuthene and its application as a humidity gas sensor , 2023, Materials Chemistry and Physics.

[2]  M. Rizwan,et al.  Computational Studies of Super-B as Anodes for AM (Li, Na, and K) Ion Batteries , 2022, Journal of The Electrochemical Society.

[3]  M. Okumura,et al.  Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface , 2022, Surfaces and Interfaces.

[4]  Tianyu Hou,et al.  Cr3-Doped GaSe monolayer as an innovative sensor and scavenger for Cl2, NO, and SO2:A DFT study , 2022, Journal of Materials Research and Technology.

[5]  M. Shakil,et al.  A DFT study of silver decorated bismuthene for gas sensing properties and effect of humidity , 2022, Materials Science in Semiconductor Processing.

[6]  Qu Zhou,et al.  A density functional theory study of the adsorption of Cl2, NH3, and NO2 on Ag3-doped WSe2 monolayers , 2021 .

[7]  Hong Xu,et al.  Sc doped arsenene as adsorbent for the detection and removal of SF6 decomposition gases: A DFT study , 2021 .

[8]  A. Majid,et al.  A DFT study of bismuthene as anode material for alkali-metal (Li/Na/K)-ion batteries , 2021 .

[9]  M. Rizwan,et al.  Computational study of borophene/boron nitride (B/BN) interface as a promising gas sensor for industrial affiliated gasses , 2021 .

[10]  isa khan Muhammad,et al.  Computational study of 4d transition metals doped bismuthene for spintronics , 2021 .

[11]  Yuanyuan Yu,et al.  DFT study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) functionalized boron selenide nanosheets , 2021 .

[12]  C. Kamal,et al.  Improved gas adsorption on functionalized aluminene surface: A first-principles study , 2020 .

[13]  Tae Whan Kim,et al.  Recent advances in energy-saving chemiresistive gas sensors: A review , 2020, Nano Energy.

[14]  Jing Li,et al.  Functional metal-organic frameworks as effective sensors of gases and volatile compounds. , 2020, Chemical Society reviews.

[15]  Wei Gao,et al.  Exploring the electronic and magnetic properties of noble metal (Pd, Pt, Au) adsorbed MoSe2 monolayers and their performance towards sensing gas molecules , 2020 .

[16]  S. Upadhyay,et al.  Modelling of antimonene as an anode material in sodium-ion battery: A first-principles study , 2020 .

[17]  N. Tit,et al.  First principles study on the functionalization of graphene with Fe catalyst for the detection of CO2: Effect of catalyst clustering , 2020 .

[18]  Y. Kitagawa,et al.  Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials , 2019, Applied Physics Express.

[19]  R. Hoffmann,et al.  Do Diradicals Behave Like Radicals? , 2019, Chemical reviews.

[20]  Qu Zhou,et al.  DFT-based study on H2S and SOF2 adsorption on Si-MoS2 monolayer , 2019, Results in Physics.

[21]  D. Gu,et al.  Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations , 2018, Nanomaterials.

[22]  M. Okumura,et al.  Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts , 2018, Molecular Physics.

[23]  M. Okumura,et al.  Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis , 2018, Chemical Physics Letters.

[24]  Shweta D. Dabhi,et al.  A new flatland buddy as toxic gas scavenger: A first principles study. , 2018, Journal of hazardous materials.

[25]  H. Zeng,et al.  Recent progress in 2D group-VA semiconductors: from theory to experiment. , 2018, Chemical Society reviews.

[26]  D. Xiong,et al.  DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I-V response based on phosphorene. , 2017, Physical chemistry chemical physics : PCCP.

[27]  Jia Zhu,et al.  First-principles investigations of metal (V, Nb, Ta)-doped monolayer MoS 2 : Structural stability, electronic properties and adsorption of gas molecules , 2017 .

[28]  Xiaohong Li,et al.  Adsorption of H2S on graphane decorated with Fe, Co and Cu: a DFT study , 2017 .

[29]  Li-Ming Wang,et al.  Sulfur Dioxide and Nitrogen Dioxide Gas Sensor Based on Arsenene: A First-Principle Study , 2017, IEEE Electron Device Letters.

[30]  Lei Xu,et al.  Adsorption of formaldehyde molecule on the pristine and transition metal doped graphene: First-principles study , 2017 .

[31]  Xianping Chen,et al.  First Principles Investigation of Small Molecules Adsorption on Antimonene , 2017, IEEE Electron Device Letters.

[32]  M. Alcamí,et al.  Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions , 2016, Advanced materials.

[33]  W. Mi,et al.  Prediction of spin-dependent electronic structure in 3d-transition-metal doped antimonene , 2016 .

[34]  S. Aslanzadeh Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies , 2016, Journal of Molecular Modeling.

[35]  Xianghong Liu,et al.  Nanostructured Materials for Room‐Temperature Gas Sensors , 2016, Advanced materials.

[36]  E. Aktürk,et al.  Effects of adatoms and physisorbed molecules on the physical properties of antimonene , 2016 .

[37]  Yu Jia,et al.  Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study , 2015, Nanoscale Research Letters.

[38]  Jiamu Cao,et al.  Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study , 2016 .

[39]  R. Ahuja,et al.  Highly Sensitive and Selective Gas Detection Based on Silicene , 2015 .

[40]  Frank E. Curtis,et al.  A quasi-Newton algorithm for nonconvex, nonsmooth optimization with global convergence guarantees , 2015, Math. Program. Comput..

[41]  S. Karna,et al.  Atomically thin group v elemental films: theoretical investigations of antimonene allotropes. , 2015, ACS applied materials & interfaces.

[42]  T. P. Kaloni,et al.  Tuning the Structural, Electronic, and Magnetic Properties of Germanene by the Adsorption of 3$d$ Transition Metal Atoms , 2014, 1410.0395.

[43]  T. Frauenheim,et al.  Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response. , 2014, The journal of physical chemistry letters.

[44]  W. Kang,et al.  Gas adsorption on MoS2 monolayer from first-principles calculations , 2013, 1306.6751.

[45]  Lucas Visscher,et al.  The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite , 2013, J. Comput. Chem..

[46]  Cell K. Y. Wong,et al.  Nanowire-based gas sensors , 2013 .

[47]  Yan Feng,et al.  Air Pollution, Greenhouse Gases and Climate Change: Global and Regional Perspectives , 2009 .

[48]  M. Solà,et al.  Importance of the basis set for the spin-state energetics of iron complexes. , 2008, The journal of physical chemistry. A.

[49]  F. M. Peeters,et al.  Adsorption of H 2 O , N H 3 , CO, N O 2 , and NO on graphene: A first-principles study , 2007, 0710.1757.

[50]  Ziyong Shen,et al.  A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration , 2007 .

[51]  P. Fuentealba,et al.  Chapter 5 Understanding and using the electron localization function , 2007 .

[52]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[53]  F. Matthias Bickelhaupt,et al.  Chemistry with ADF , 2001, J. Comput. Chem..

[54]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[55]  Frank Jensen,et al.  A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals , 1988 .