The effect of hydrogen adsorption on the properties of undoped and Cu-doped ZnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si0035.gif" overflow="scroll"><mml:mrow><mml:mo stretchy="true">(</mml:mo><mml:mrow><mml:mn>10</mml:mn><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover><mml:mn>0</mml:mn></mml:mrow><mml:mo stretchy="true">)</mml:mo></mml:mrow></mml:math>surfaces: A first-principles study

Lahmer, M.A.

doi:10.1016/j.jpcs.2015.10.021

Cited by 22 publications

(10 citation statements)

References 68 publications

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“…Zinc oxide is considered as one of the most important metal oxide nanoparticles, which is commonly employed in various fields due to its particular physical and chemical properties . Besides numerous applications of zinc oxide in industry, ZnO nanostructures have revealed promising applications in drug delivery purposes because of its good biocompatibility.…”

Section: Introductionmentioning

confidence: 99%

“…[13][14][15] Zinc oxide is considered as one of the most important metal oxide nanoparticles, which is commonly employed in various fields due to its particular physical and chemical properties. [16][17][18][19][20][21][22][23][24][25][26] Besides numerous applications of zinc oxide in industry, ZnO nanostructures have revealed promising applications in drug delivery purposes because of its good biocompatibility. Herein, ZnO nanocluster (Zn 12 O 12 ) is chosen as a reliable carrier model to capture 5-FU drug by means of density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

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A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

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The electronic sensitivity and effectiveness of the pristine, Fe,‐ Mg‐, Al‐ and Ga‐doped ZnO nanoclusters interacted with 5‐fluorouracil (5‐FU) anticancer drug are theoretically investigated in the gas phase using the B3LYP/wB97XD density functional theory calculations with LANL2DZ basis set. It is concluded that 5‐FU adsorption on the doped nanoclusters has relatively higher adsorption energy as compared with the pristine zinc oxide. A number of thermodynamic parameters, such as band gap energy (Eg), adsorption energy (Ead), molecular electrostatic potential, global hardness (η) and density of electronic states, are attained and compared. Also, calculated geometrical parameters and electronic properties for the studied systems indicate that Mg‐ and Ga‐doped Zn12O12 present higher sensitivity to 5‐FU compared with the pristine nanocluster. Theoretical results reveal that adsorption of 5‐FU on the doped nanoclusters is influenced by the electronic conductance of the nanocluster. Therefore, Mg‐ and Ga‐doped ZnO can be considered as promising nanobiosensors for detection of 5‐FU in medicine.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

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“…Also, ZnO has the richest family of its nanostructures including nanowires, nanotubes, nanoribbons, nanobelts, nanorings, nanoclusters, etc. These ZnO nanostructures have been often utilized as gas sensors for the detection of different gases such as NH 3 , NO, F 2 , O 2 and CO [4][5][6][7]. Usually doping ZnO with metal ions is used to modify its electronic and optical properties [8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

A DFT study for adsorption of CO and H2 on Pt-doped ZnO nanocluster

et al. 2020

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Using density functional theory calculations, we studied structural, electronic and adsorption properties of CO and H 2 adsorption on the Pt-doped (ZnO) 12 nanoclusters. The more suitable position for the Pt atom is its lateral doping on the nanocluster surface. The lower energy gap for the Pt-doped (ZnO) 12 nanoclusters denotes that their conductivity is higher in comparison with the bare nanocluster. The results showed quite a reasonable increase in CO and H 2 gas molecules adsorption energies on the nanoclusters compared with the pristine (ZnO) 12 due to Pt doping. The sensitivity of the electronic and adsorption properties to the number of molecules was calculated as well. Upon CO adsorption on the Pt-doped (ZnO) 12 nanoclusters energy, it is better when no more than two molecules can be attached to one Pt atom, while H 2 adsorption provides at least three hydrogen molecules on Pt atom. Also, changes in electronic spectra of nanoclusters under the influence of adsorbed CO and H 2 molecules imply a decline in conductivity in such systems. These investigations proved that the Pt-doped (ZnO) 12 nanoclusters can be proposed as an approachable candidate in gas sensors for detecting CO and H 2 gas. Also, the calculation results of H 2 adsorption on Pt-doped (ZnO) 12 nanoclusters can help in consideration of the possibility of hydrogen storage media creation.

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“…ZnO gas sensors hold the advantages of high response, small volume and easy integration with microelectronics technology [7,8]. Recent development of gas sensors focused on incorporation of foreign elements [8][9][10], design of nanostructures [11] and control of surface vacancies [12,13].…”

Section: Introductionmentioning

confidence: 99%

Size effect on oxygen vacancy formation and gaseous adsorption in ZnO nanocrystallites for gas sensors: a first principle calculation study

Liu

Gao

et al. 2020

Appl. Phys. A

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The first principle calculation based on density function theory was used to investigate the crystallite size effect of ZnO semiconductor, the size of which was controlled from 0.325 to 1.625 nm. The formation energy of oxygen vacancy increased from 3.855 to 6.256 eV, showing incremental difficulties in the formation of defects. The densities of states of ZnO super cells with complete and defective ( 110) surface were calculated, concluding positive dependences of carrier mobility and conductivity on crystallite size. The oxygen species of O − and O 2 − were considered as adsorbates on ZnO super cells with defective (110) surface. In case of crystallite size below 1.3 nm, the adsorption energy of O − increased with crystallite size, while the one of O 2 − kept constant, inferring that the oxygen adsorption was dominated by O − . A competitive adsorption between both species was found when crystallite size was over 1.3 nm. The adsorption of O − was inhibited by the incremental adsorption energy of O 2 − , which was the dominated species on ZnO crystallite surface.

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The effect of hydrogen adsorption on the properties of undoped and Cu-doped ZnO(101¯0)surfaces: A first-principles study

Cited by 22 publications

References 68 publications

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

A DFT study for adsorption of CO and H2 on Pt-doped ZnO nanocluster

Size effect on oxygen vacancy formation and gaseous adsorption in ZnO nanocrystallites for gas sensors: a first principle calculation study

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