Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Phys Chem Chem Phys. 2011 Nov 28;13(44):19988-96. doi: 10.1039/c1cp21493d. Epub 2011 Oct 19.
Using a combination of X-ray photoemission and near-edge X-ray absorption spectroscopy (NEXAFS) as well as density-functional theory (DFT), we have investigated the adsorption of acetone on ice in the temperature range from 218 to 245 K. The adsorption enthalpy determined from experiment (45 kJ mol(-1)) agrees well with the adsorption energy predicted by theory (41 to 44 kJ mol(-1)). Oxygen K-edge NEXAFS spectra indicate that the presence of acetone at the ice surface does not induce the formation of a pre-melted layer at temperatures up to 243 K. DFT calculations show that the energetically most favored adsorption geometry for acetone on ice is with the molecular plane almost parallel to the surface.
我们使用 X 射线光电子能谱和近边 X 射线吸收光谱（NEXAFS）以及密度泛函理论（DFT），研究了丙酮在 218 至 245 K 温度范围内在冰上的吸附。实验确定的吸附焓（45 kJ mol(-1))与理论预测的吸附能（41 至 44 kJ mol(-1))吻合较好。氧 K 边 NEXAFS 谱表明，在高达 243 K 的温度下，冰表面存在丙酮不会诱导形成预熔融层。DFT 计算表明，丙酮在冰上最有利的吸附几何形状是分子平面几乎平行于表面。
