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Charge induced enhancement of adsorption for hydrogen storage materials.

機譯：電荷誘導(dǎo)的儲氫材料吸附增強。

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摘要

The rising concerns about environmental pollution and global warming have facilitated research interest in hydrogen energy as an alternative energy source. To apply hydrogen for transportations, several issues have to be solved, within which hydrogen storage is the most critical problem. Lots of materials and devices have been developed; however, none is able to meet the DOE storage target.;The primary issue for hydrogen physisorption is a weak interaction between hydrogen and the surface of solid materials, resulting negligible adsorption at room temperature. To solve this issue, there is a need to increase the interaction between the hydrogen molecules and adsorbent surface.;In this study, intrinsic electric dipole is investigated to enhance the adsorption energy. The results from the computer simulation of single ionic compounds with hydrogen molecules to form hydrogen clusters showed that electrical charge of substances plays an important role in generation of attractive interaction with hydrogen molecules. In order to further examine the effects of static interaction on hydrogen adsorption, activated carbon with a large surface area was impregnated with various ionic salts including LiCl, NaCl, KCl, KBr, and NiCl2 and their performance for hydrogen storage was evaluated by using a volumetric method. Corresponding computer simulations have been carried out by using DFT (Density Functional Theory) method combined with point charge arrays. Both experimental and computational results prove that the adsorption capacity of hydrogen and its interaction with the solid materials increased with electrical dipole moment.;Besides the intrinsic dipole, an externally applied electric field could be another means to enhance hydrogen adsorption. Hydrogen adsorption under an applied electric field was examined by using porous nickel foil as electrodes. Electrical signals showed that adsorption capacity increased with the increasing of gas pressure and external electric voltage. Direct measurement of the amount of hydrogen adsorption was also carried out with porous nickel oxides and magnesium oxides using the piezoelectric material PMN-PT as the charge supplier due to the pressure. The adsorption enhancement from the PMN-PT generated charges is obvious at hydrogen pressure between 0 and 60 bars, where the hydrogen uptake is increased at about 35% for nickel oxide and 25% for magnesium oxide. Computer simulation reveals that under the external electric field, the electron cloud of hydrogen molecules is pulled over to the adsorbent site and can overlap with the adsorbent electrons, which in turn enhances the adsorption energy;Experiments were also carried out to examine the effects of hydrogen spillover with charge induced enhancement. The results show that the overall storage capacity in nickel oxide increased remarkably by a factor of 4.
機譯：對環(huán)境污染和全球變暖的日益關(guān)注促使人們對氫能作為替代能源的研究產(chǎn)生了興趣。為了將氫用于運輸，必須解決幾個問題，其中氫的存儲是最關(guān)鍵的問題。已經(jīng)開發(fā)了許多材料和設(shè)備；氫物理吸附的主要問題是氫與固體材料表面之間的弱相互作用，導(dǎo)致室溫下的吸附可忽略不計。為了解決這個問題，需要增加氫分子與吸附劑表面之間的相互作用。在本研究中，研究了固有電偶極子以提高吸附能。計算機模擬單個離子化合物與氫分子形成氫簇的結(jié)果表明，物質(zhì)的電荷在與氫分子產(chǎn)生有吸引力的相互作用中起著重要作用。為了進一步檢查靜態(tài)相互作用對氫吸附的影響，用各種離子鹽（包括LiCl，NaCl，KCl，KBr和NiCl2）浸漬了具有大表面積的活性炭，并通過使用體積比來評估了它們的儲氫性能。方法。通過使用DFT（密度泛函理論）方法結(jié)合點電荷陣列進行了相應(yīng)的計算機模擬。實驗和計算結(jié)果均表明，氫的吸附容量及其與固體材料的相互作用隨電偶極矩的增加而增加。除了本征偶極，外加電場可能是增強氫吸附的另一種方法。通過使用多孔鎳箔作為電極檢查在施加的電場下的氫吸附。電信號表明，隨著氣體壓力和外部電壓的增加，吸附量增加。由于壓力，還使用壓電材料PMN-PT作為電荷提供者，使用多孔的氧化鎳和氧化鎂直接測量了氫的吸附量。 PMN-PT產(chǎn)生的電荷在0至60 bar的氫氣壓力下具有明顯的吸附增強作用，其中氧化鎳和氧化鎂的吸氫量分別增加約35％和25％。計算機仿真表明，在外電場作用下，氫分子的電子云被拉到吸附位，并可以與吸附電子重疊，從而提高了吸附能；還進行了實驗研究氫的作用。電荷誘導(dǎo)增強的溢出效應(yīng)。結(jié)果表明，氧化鎳的總存儲容量顯著增加了4倍。

著錄項

  • 作者

    Sun, Xiang.;

  • 作者單位

    Michigan Technological University.;

  • 授予單位 Michigan Technological University.;
  • 學(xué)科 Engineering Materials Science.
  • 學(xué)位 Ph.D.
  • 年度 2009
  • 頁碼 196 p.
  • 總頁數(shù) 196
  • 原文格式 PDF
  • 正文語種 eng
  • 中圖分類 工程材料學(xué);
  • 關(guān)鍵詞

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