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中文摘要：
红外上的 NH 3 的吸附和分离 { 110 }(1 × 2 ) 在 0.25 ML 的一篇报道用密度功能的计算被调查了。吸附地点，精力，和几何学在表面上为 NH 3, NH 2, 和 H 吸附被获得。为红外上的 NH 3 分离的转变状态 { 110 }(1 × 2 ) 也被识别。NH 3 在顶上在山脉优先地被吸附，这被发现地点，当 NH 2 和 H 在山脉被吸附时，衔接地点。NH 3 分离的激活障碍是 78.4 kJ/mol，它离 90.0 kJ/mol 的 NH 3 吸附精力很靠近。这显示红外上的 NH 3 的解吸附作用和分离 { 110 }(1 × 2 ) 是很有竞争力的，它与最近的试验性的结果一致。
英文摘要：
The adsorption and dissociation of NH3 on Ir{110}（1×2） have been investigated using the density- functional calculations at a coverage of 0.25 ML. The adsorption sites, energy, and geometries were obtained for NH3, NH2, and H adsorptions on the surface. The transition state for NH3 dissociation on Ir{110}（1×2） was also identified. It was found that NH3 is adsorbed preferentially at the ridge atop site, while NH2 and H are adsorbed at the ridge bridge site. The activation barrier of NH3 dissociation is 78.4 kJ/mol, which is very close to the NH3 adsorption energy of 90.0 kJ/mol. This indicates that the desorption and dissociation of NH3 on Ir{110}（1×2） are very competitive, which is consistent with the recent experimental results.
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