dorsal/arxiv
View SchemaWater adsorption and dissociation on BeO (001) and (100) surfaces
| Authors | Maria A. Gomez, Lawrence R. Pratt, Joel D. Kress, D. Asthagiri |
|---|---|
| Categories | |
| ArXiv ID | physics/0701269 |
| URL | https://arxiv.org/abs/physics/0701269 |
Abstract
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify these differences. Using relaxed surface energies, a Wulff construction yields a prism crystal shape exposing long (100) sides and much smaller (001) faces. This is consistent with the BeO prisms observed when beryllium metal is oxidized. A water oxygen atom binds to a single surface beryllium ion in the preferred adsorption geometry on either surface. The water oxygen/beryllium bonding is stronger on the surface with greater beryllium atom exposure, namely the less-stable (001) surface. Water/beryllium coordination facilitates water dissociation. On the (001) surface, the dissociation products are a hydroxide bridging two beryllium ions and a metal coordinated hydride with some surface charge depletion. On the (100) surface, water dissociates into a hydroxide ligating a Be atom and a proton coordinated to a surface oxygen but the lowest energy water state on the (100) surface is the undissociated metal-coordinated water. The (100) fully hydroxylated surface structure has a hydrogen bonding network which facilitates rapid proton shuffling within the network. The corresponding (001) hydroxylated surface is fairly open and lacks internal hydrogen bonding. This supports previous experimental interpretations of the step in water adsorption isotherms. Further, when the (100) surface is heated to 1000 K, hydroxides and protons associate and water desorbs. The more open (001) hydroxylated surface is stable at 1000 K. This is consistent with the experimental disappearance of the isotherm step when heating to 973 K.
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"abstract": "Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest\nsignificant differences between the hydroxylated (100) and (001) surface\nstructures and reactivities. Density functional theory structures and energies\nclarify these differences. Using relaxed surface energies, a Wulff construction\nyields a prism crystal shape exposing long (100) sides and much smaller (001)\nfaces. This is consistent with the BeO prisms observed when beryllium metal is\noxidized. A water oxygen atom binds to a single surface beryllium ion in the\npreferred adsorption geometry on either surface. The water oxygen/beryllium\nbonding is stronger on the surface with greater beryllium atom exposure, namely\nthe less-stable (001) surface. Water/beryllium coordination facilitates water\ndissociation. On the (001) surface, the dissociation products are a hydroxide\nbridging two beryllium ions and a metal coordinated hydride with some surface\ncharge depletion. On the (100) surface, water dissociates into a hydroxide\nligating a Be atom and a proton coordinated to a surface oxygen but the lowest\nenergy water state on the (100) surface is the undissociated metal-coordinated\nwater. The (100) fully hydroxylated surface structure has a hydrogen bonding\nnetwork which facilitates rapid proton shuffling within the network. The\ncorresponding (001) hydroxylated surface is fairly open and lacks internal\nhydrogen bonding. This supports previous experimental interpretations of the\nstep in water adsorption isotherms. Further, when the (100) surface is heated\nto 1000 K, hydroxides and protons associate and water desorbs. The more open\n(001) hydroxylated surface is stable at 1000 K. This is consistent with the\nexperimental disappearance of the isotherm step when heating to 973 K.",
"arxiv_id": "physics/0701269",
"authors": [
"Maria A. Gomez",
"Lawrence R. Pratt",
"Joel D. Kress",
"D. Asthagiri"
],
"categories": [
"physics.chem-ph"
],
"title": "Water adsorption and dissociation on BeO (001) and (100) surfaces",
"url": "https://arxiv.org/abs/physics/0701269"
},
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