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Casillas-Trujillo, Luis; Baldinozzi, Gianguido; Patel, Maulik; Xu, Haixuan; Sickafus, Kurt E.

doi:10.1103/physrevmaterials.1.065404

Cited by 9 publications

(3 citation statements)

References 42 publications

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“…The charge transfer between adsorbate and adsorbent was estimated using Bader charge analysis. [48][49][50] 3 | RESULTS AND DISCUSSION…”

Section: Methodsmentioning

confidence: 99%

“…The adsorption energy of hydrogen gas on ZnO‐NT adsorbent bed was estimated by

E_{ads} = E_{H_{2} + ZnO} - E_{ZnO} - E_{{normalH}_{2}}

where

E_{H_{2} + ZnO}

, E ZnO , and

E_{{normalH}_{2}}

are the total energies of ZnO‐NT with H 2 , ZnO‐NT without H 2 , and isolated H 2 gas molecule, respectively. The charge transfer between adsorbate and adsorbent was estimated using Bader charge analysis 48‐50 …”

Section: Methodsmentioning

confidence: 99%

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Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

2020

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Spin-polarized density functional theory (DFT) is employed to study the adsorption of H 2 gas molecules on zinc oxide nanotubes (ZnO-NTs) with intrinsic defects (oxygen and zinc vacancies) and dopants (Pd and Pt). Results indicate that defects lead to a strong chemisorption process, associated with strong splitting of the H 2 molecule, rendering an irreversible process; that is, desorption is not possible. Such strong chemisorption process results in large adsorption energy and charge transfer between the defective-ZnO-NTs and H 2 molecules. On the other hand, a weaker chemisorption process, associated with weak splitting of H 2 molecule, takes place in the case of Pd or Pt dopants. The chemisorption of H 2 on defective sites and dopants changes the energy gap to a large extent, resulting in major changes in the electrical conductivity of the ZnO-NTs and consequently revealing their relevance for gas sensing applications with an enhancement of sensor response. From a different perspective, Pd ought to be a good dopant for ZnO-NT based hydrogen storage material as it weakens the adsorption strength between H 2 and ZnO-NT.

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“…The charge transfer between adsorbate and adsorbent was estimated using Bader charge analysis. [48][49][50] 3 | RESULTS AND DISCUSSION…”

Section: Methodsmentioning

confidence: 99%

“…The adsorption energy of hydrogen gas on ZnO‐NT adsorbent bed was estimated by

E_{ads} = E_{H_{2} + ZnO} - E_{ZnO} - E_{{normalH}_{2}}

where

E_{H_{2} + ZnO}

, E ZnO , and

E_{{normalH}_{2}}

Section: Methodsmentioning

confidence: 99%

Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

2020

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“…More recent analysis has dealt with the charge density distribution around and in between atoms so as to define a true ionic/covalent character of chemical bonds. 5 Ceramics with lower values of ionicity are known to be easily amorphized by energetic particle irradiation. 6,7 Molecular dynamics (MD) simulations on a variety of ionic-covalent solids have indeed highlighted the importance of bond character in the response to displacement damage.…”

Section: Introductionmentioning

confidence: 99%

Radiation-Induced Effects on Material Properties of Ceramics: Mechanical and Dimensional Properties

Yasuda

Costantini

Baldinozzi

2020

Comprehensive Nuclear Materials

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Iron Vacancies Accommodate Uranyl Incorporation into Hematite

McBriarty¹,

Kerisit²,

Bylaska³

et al. 2018

Environ. Sci. Technol.

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Radiotoxic uranium contamination in natural systems and nuclear waste containment can be sequestered by incorporation into naturally abundant iron (oxyhydr)oxides such as hematite (α-FeO) during mineral growth. The stability and properties of the resulting uranium-doped material are impacted by the local coordination environment of incorporated uranium. While measurements of uranium coordination in hematite have been attempted using extended X-ray absorption fine structure (EXAFS) analysis, traditional shell-by-shell EXAFS fitting yields ambiguous results. We used hybrid functional ab initio molecular dynamics (AIMD) simulations for various defect configurations to generate synthetic EXAFS spectra which were combined with adsorbed uranyl spectra to fit experimental U L-edge EXAFS for U-doped hematite. We discovered that the hematite crystal structure accommodates a trans-dioxo uranyl-like configuration for U that substitutes for structural Fe, which requires two partially protonated Fe vacancies situated at opposing corner-sharing sites. Surprisingly, the best match to experiment included significant proportions of vacancy configurations other than the minimum-energy configuration, pointing to the importance of incorporation mechanisms and kinetics in determining the state of an impurity incorporated into a host phase under low temperature hydrothermal conditions.

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Comparison of bonding and charge density inδ−UO3,γ−UO3, and
Luis Casillas-Trujillo
¹
,
Gianguido Baldinozzi
²
,
Maulik Patel
³

et al.

Cited by 9 publications

References 42 publications

Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

Radiation-Induced Effects on Material Properties of Ceramics: Mechanical and Dimensional Properties

Iron Vacancies Accommodate Uranyl Incorporation into Hematite

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Comparison of bonding and charge density inδ−UO3,γ−UO3, andLuis Casillas-Trujillo1, Gianguido Baldinozzi2, Maulik Patel3 et al.

Cited by 9 publications

References 42 publications

Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

Radiation-Induced Effects on Material Properties of Ceramics: Mechanical and Dimensional Properties

Iron Vacancies Accommodate Uranyl Incorporation into Hematite

Contact Info

Product

Resources

About

Comparison of bonding and charge density inδ−UO3,γ−UO3, and
Luis Casillas-Trujillo
¹
,
Gianguido Baldinozzi
²
,
Maulik Patel
³

et al.