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NH3 adsorption on anatase
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The adsorption of ammonia on anatase TiO2 is of fundamental importance for several catalytic applications of TiO2 and for probing acid-base interactions. Utilizing high-resolution scanning tunneling microscopy (STM), synchrotron X-ray photoelectron spectroscopy, temperature-programmed desorption (TPD), and density functional theory (DFT), we identify the adsorption mode and quantify the adsorption strength on the anatase TiO2(101) surface. It was found that ammonia adsorbs non-dissociatively as NH3 on regular five-fold coordinated titanium surface sites (5f-Ti) with an estimated exothermic adsorption energy of 1.2 eV for an isolated ammonia molecule. For higher adsorbate coverages, the adsorption energy progressively shifts to smaller values, due to repulsive intermolecular interactions. The repulsive adsorbate-adsorbate interactions are quantified using DFT and autocorrelation analysis of STM images, which both showed a repulsive energy of ∼50 meV for nearest neighbor sites and a lowering in binding energy for an ammonia molecule in a full monolayer of 0.28 eV, which is in agreement with TPD spectra.
中文翻译：
锐钛矿型TiO2上氨的吸附对于TiO2的几种催化应用以及探测酸碱相互作用至关重要。利用高分辨率扫描隧道显微镜（STM），同步加速器X射线光电子能谱，程序升温脱附（TPD）和密度泛函理论（DFT），我们确定了锐钛型TiO2（101）的吸附模式并定量了吸附强度。 ） 表面。发现氨以非离解方式吸附在规则的五重配位钛表面位点（5f-Ti）上，作为NH3的非离解性，对于分离出的氨分子，估计放热吸附能为1.2 eV。对于较高的吸附物覆盖率，由于排斥性的分子间相互作用，吸附能逐渐转移到较小的值。 |
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