The effect of defects on the hydrogenation in Mg (0001) surface

Wu, Guangxin; Zhang, Jieyu; Wu, Ying-Qing; Li, Qian; Chou, Kuo‐Chih; Bao, Xinhua

doi:10.1016/j.apsusc.2009.07.065

Cited by 17 publications

(3 citation statements)

References 33 publications

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“…The total energies of an isolated hydrogen atom and molecule are calculated in an orthorhombic cell of 10×10×10 Å3. The bond length r(H-H) and bond dissociative adsorption energy E BDE of a hydrogen molecule are 0.0747 nm and 433.9 kj/mol, which are in good agreement with the experimental values of 0.0740 nm [23] and 436.1 kj/mol [24]. The calculated lattice constant of bulk Fe 3 O 4 and magnetic moments are 0.8350 nm and 4.0 uB in comparison with the experimental value of 0.8394 nm [19]…”

Section: Results and Discussion The Optimization Of Fe Tet1 -Terminat...supporting

confidence: 85%

Hydrogen Storage Mechanism of Fe3O4: A First-Principles Study

Zhang

Cheng

Chen

et al. 2014

AMR

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The adsorption and dissociative adsorption of a hydrogen molecule on Fetet1- terminated Fe3O4 (111) surfaces are investigated within the framework of density function theory. The surface Fetet1 atom site with the parallel mode of hydrogen molecule is found to be the most stable equilibrium adsorption state. The most possible dissociative adsorption pathway of a hydrogen molecule needs an energy barrier of 2.85 or 2.87 eV at the surface Oa or Oc atom site, and generates a water molecule, remarkably in agreement with Otsuka.K’s conclusion on the reaction condition and hydrogen storage mechanism of Fe3O4 from microscopic point of view. The calculation of the electronic properties of the termination states with the adsorption and dissociative adsorption of a hydrogen molecule shows strong interactions between atomic hydrogen and Fe3O4 (111) surface.

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Section: Results and Discussion The Optimization Of Fe Tet1 -Terminat...supporting

confidence: 85%

Hydrogen Storage Mechanism of Fe3O4: A First-Principles Study

Zhang

Cheng

Chen

et al. 2014

AMR

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“…Although H 2 dissociation on Mg(0001) has been modeled extensively [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37], H 2 desorption from Mg(0001) was only studied by Pozzo and Alfè [19] and Vegge [20]. Moreover, none have modeled the reaction path for water dissociation on Mg(0001) or determined the transition state for HO-H bond breaking.…”

Section: Investigation Of Concerted Reactionsmentioning

confidence: 99%

Modeling reaction pathways for hydrogen evolution and water dissociation on magnesium

Williams

Rodriguez‐Santiago

Andzelm

2016

Electrochimica Acta

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There are several chemical and electrochemical reactions that occur on a solvated magnesium surface, many of which contribute to the localized corrosion of magnesium and its alloys. The hydrogen evolution reaction (HER) is of particular interest because corrosion rates for different Mg alloys can be estimated by in situ monitoring of HER from a corroding sample surface. Therefore, a detailed mechanism for the HER on magnesium is proposed that connects the initial water dissociation reaction with the Tafel reaction through a self-consistent pathway involving adsorbed species. First principles modeling using Density Functional Theory (DFT) is used to map this reaction pathway on Mg(0001) and to determine the thermodynamic variables and kinetic barriers for each reaction in the scheme. An alternative mechanism for HER is also modeled that involves subsurface hydrogen, but this mechanism is found to have a negligible Gibbs free energy. It is also found that water dissociation occurs over the Mg-Mg bridging site and has a large thermodynamic driving force. Reactions involving multiple water molecules and adsorbed species are modeled, as well, and it is found that the presence of H ads and OH ads

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“…Different approaches have been proposed such as high-pressure tanks [1,2], high surface area materials [3][4][5][6][7][8] and materials for chemical absorption [9][10][11][12][13][14] such as metal hydrides. Among many potential hydrogen storage materials, those based on magnesium [15] are of particular interest because magnesium has a high hydrogen storage capacity and also has one of the lowest decomposition temperatures among the hydride compounds.…”

Section: Introductionmentioning

confidence: 99%

Electronic characterization and reactivity of bimetallic clusters of the Ti(Mg)n type for hydrogen storage applications

Silva-López

Truong

Mondragón

2011

Journal of Alloys and Compounds

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The effect of defects on the hydrogenation in Mg (0001) surface

Cited by 17 publications

References 33 publications

Hydrogen Storage Mechanism of Fe<sub>3</sub>O<sub>4</sub>: A First-Principles Study

Hydrogen Storage Mechanism of Fe<sub>3</sub>O<sub>4</sub>: A First-Principles Study

Modeling reaction pathways for hydrogen evolution and water dissociation on magnesium

Electronic characterization and reactivity of bimetallic clusters of the Ti(Mg)n type for hydrogen storage applications

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