Ab initio chemisorption studies of H on Fe(110)

Cremaschi, Pietro; Yang, Hong; Whitten, J. L.

doi:10.1016/0039-6028(95)00244-8

Cited by 27 publications

(11 citation statements)

References 42 publications

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“…For a H atom, the most stable adsorption configuration is at the 3FH site (À0.76 eV) as reported in previous studies, 5,41 while Cremaschi et al 42 reported the most stable position to be the LB site. Our second stable adsorption site is the LB site (À0.71 eV), while the SB site is very less stable (À0.59 eV) and H adsorption on the T site does not exist.…”

Section: Resultssupporting

confidence: 66%

Coverage dependent water dissociative adsorption on Fe(110) from DFT computation

Liu

Tian

Wang

et al. 2015

Phys. Chem. Chem. Phys.

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Using density functional theory calculations and ab initio atomistic thermodynamics, H2O adsorption and dissociation on the Fe(110) p(4 × 4) surface at different coverages have been computed. At the lowest coverage, the adsorbed H2O, OH, O and H species can migrate easily on the surface. For (H2O)n adsorption, H2O molecules donating H atoms for H-bonding adsorb more strongly than those accepting H atoms for H-bonding. Monomeric H2O dissociation is favored both thermodynamically and kinetically. On nO pre-covered Fe(110) surfaces (n = 1-8), H2O dissociation is accessible for nO + H2O (n = 1-7) both kinetically and thermodynamically, while H2O desorption instead of dissociation occurs at n = 8. With the increased number of surface O atoms, H2 dissociative adsorption energies vary in a narrow range for n = 1-4 and decrease for n = 5-7, while at n = 8, the surface does not adsorb H2. At low OH coverage (n = 2, 4), OH groups are perpendicularly adsorbed without H-bonding, while for n≥ 6, adsorbed OH groups are linearly arranged and stabilized by H-bonding. The maximal OH coverage (n = 12) is 0.75 ML and the reasonable O coverage (n = 7) is 0.44 ML, in line with the experiment. The calculated desorption temperatures of H2O and H2 agree well with the available experimental data. These results provide fundamental insights into water-involved reactions catalyzed by iron and interaction mechanisms of water interaction with metal surfaces.

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Section: Resultssupporting

confidence: 66%

Coverage dependent water dissociative adsorption on Fe(110) from DFT computation

Liu

Tian

Wang

et al. 2015

Phys. Chem. Chem. Phys.

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“…In DFT calculations, the Generalized Gradient Approximation (GGA) in the form of the Perdew-Burke-Ernzerhof (PBE) method was used for the exchange-correlation function [13][14][15][16][17]. The spin value was set to be unrestricted, and the formal spin was expressed as the initial value [18].…”

Section: Theoretical Calculation Methodsmentioning

confidence: 99%

A DFT-Based Model on the Adsorption Behavior of H2O, H+, Cl−, and OH− on Clean and Cr-Doped Fe(110) Planes

Wang

et al. 2018

Coatings

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Abstract:The impact of four typical adsorbates, namely H 2 O, H + , Cl − , and OH − , on three different planes, namely, Fe(110), Cr(110) and Cr-doped Fe(110), was investigated by using a density functional theory (DFT)-based model. It is verified by the adsorption mechanism of the abovementioned four adsorbates that the Cr-doped Fe(110) plane is the most stable facet out of the three. As confirmed by the adsorption energy and electronic structure, Cr doping will greatly enhance the electron donor ability of neighboring Fe atoms, which in turn prompts the adsorption of the positively charged H + . Meanwhile, the affinity of Cr to negatively charged adsorbates (e.g., Cl − and O of H 2 O, OH − ) is improved due to the weakening of its electron donor ability. On the other hand, the strong bond between surface atoms and the adsorbates can also weaken the bond between metal atoms, which results in a structure deformation and charge redistribution among the native crystal structure. In this way, the crystal becomes more vulnerable to corrosion.

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“…9 Cremaschi et al also studied this system by ab initio configuration interaction (CI) on an embedded cluster model of the Fe surface and found that H strongly binds to the Fe(110) surface at long bridge, short bridge and quasi-threefold sites with similar adsorption energies. 10 McCreery et al described metal-hydrogen interaction using a semiempirical potential for examining a large number of configurations of a hydrogen molecule interacting with an iron surface, and all showed dissociative adsorption. 11 Hydrogen adsorption on other Fe surfaces and the H-Fe interaction in the bulk of bcc iron and near-crystalline defects have been studied in previous works of our group.…”

Section: Introductionmentioning

confidence: 99%

A Theoretical Study of a H–H Pair on the BCC Fe(100) Surface

et al. 2003

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Hydrogen adsorption on Fe(100) was analyzed using a semiempirical theoretical method. Calculations were performed using a Fe130 cluster. Adsorption sites for one and two hydrogen atoms on the surface correspond to local energy minima configurations.Changes in the electronic structure of surface Fe atoms were analyzed for the system without hydrogen and with one and two adsorbed hydrogen atoms. Fe atoms close to H weaken their metallic bond. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest neighbor Fe atoms. The H-H interaction was also analyzed and our results show that H-Fe interaction is much stronger than any possible H-H interaction. No additional decohesion is observed in the Fe-Fe bonds; however, more Fe-Fe bonds are affected.

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Ab initio chemisorption studies of H on Fe(110)

Cited by 27 publications

References 42 publications

Coverage dependent water dissociative adsorption on Fe(110) from DFT computation

Coverage dependent water dissociative adsorption on Fe(110) from DFT computation

A DFT-Based Model on the Adsorption Behavior of H2O, H+, Cl−, and OH− on Clean and Cr-Doped Fe(110) Planes

A Theoretical Study of a H–H Pair on the BCC Fe(100) Surface

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