本文選題：儲(chǔ)氫材料 + 石墨烯��； 參考：《昆明理工大學(xué)》2017年碩士論文

【摘要】：氫能源是目前最具有開發(fā)價(jià)值的新型清潔能源,由于氫來源于水,氫能在地球上儲(chǔ)量豐富,氫的儲(chǔ)能比較高,燃燒產(chǎn)物是水,對(duì)環(huán)境無污染,是一種環(huán)保的可持續(xù)清潔能源。近年來,大量的科研學(xué)者對(duì)氫能源的開發(fā)做了大量的研究工作,發(fā)現(xiàn)氫的儲(chǔ)存和運(yùn)輸是氫能源利用的關(guān)鍵,然而傳統(tǒng)的儲(chǔ)氫技術(shù)和儲(chǔ)氫材料由于其儲(chǔ)氫量較低,所以并不能滿足現(xiàn)階段我們對(duì)氫能源的利用的需求,我們需要開發(fā)新的儲(chǔ)氫材料。近年來,不少科研學(xué)者為尋找安全、耐用的儲(chǔ)氫材料做了大量研究,石墨烯的出現(xiàn)為儲(chǔ)氫材料的發(fā)展提供了新的研究方向。石墨烯是近幾年來發(fā)現(xiàn)的一種二維石墨結(jié)構(gòu)材料,具有很多優(yōu)異的性質(zhì),具有較大的比表面積以及超高的強(qiáng)度,適合用來制備儲(chǔ)氫材料。然而,純石墨烯的儲(chǔ)氫量較低,需要對(duì)石墨烯進(jìn)行改性處理,通過大量的研究發(fā)現(xiàn),石墨烯材料經(jīng)過摻雜修飾、缺陷等改性處理之后,大幅度提高了石墨烯與氫分子的結(jié)合能,是一種有研究價(jià)值的儲(chǔ)氫材料。基于上述研究背景,本文通過基于密度泛函理論的第一性原理計(jì)算,系統(tǒng)研究了金屬元素鋁和鈣修飾石墨烯對(duì)其儲(chǔ)氫性能的影響;由于實(shí)際生產(chǎn)中制備出的石墨烯或多或少的含有缺陷,我們對(duì)缺陷石墨烯吸附氫分子的模型進(jìn)行了計(jì)算,為實(shí)驗(yàn)中制備石墨烯儲(chǔ)氫材料提供了理論依據(jù)。A1原子修飾的石墨烯對(duì)氫分子的吸附形式主要是物理吸附,其中每個(gè)鋁原子最多能吸附6個(gè)氫分子,而且吸附能在-0.2eV——0.6eV/H2之間,此時(shí)石墨烯具有很好的可逆儲(chǔ)氫能力,說明鋁修飾石墨烯是一種很有潛力的儲(chǔ)氫材料。Ca修飾的石墨烯有良好的儲(chǔ)氫能力,其中Ca修飾石墨烯對(duì)氫分子的吸附主要是物理吸附,也有一部分化學(xué)吸附作用,研究表明,鈣修飾石墨烯吸附氫分子時(shí),當(dāng)氫分子密度高時(shí),出現(xiàn)氫分子溢出現(xiàn)象,其中每個(gè)鈣原子周圍吸附4個(gè)氫分子時(shí),吸附能最低,也就是說吸附4個(gè)氫分子時(shí)的結(jié)構(gòu)最穩(wěn)定,當(dāng)吸附4個(gè)以上氫分子時(shí),部分氫分子分解成氫原子,鈣修飾石墨烯的平均吸附能的絕對(duì)值過大,不利于氫分子的釋放。含有缺陷的石墨烯能一定程度的提高石墨烯的儲(chǔ)氫能力,其對(duì)氫分子的吸附既有物理吸附也有化學(xué)吸附,其中以物理吸附為主,含有雙控位缺陷的石墨烯比單空位缺陷石墨烯具有更大的氫分子平均吸附能,雙控位缺陷的石墨烯比單空位缺陷石墨烯具有更好的儲(chǔ)氫能力。
[Abstract]:Hydrogen energy is a new type of clean energy which has the most development value at present. Because hydrogen comes from water, hydrogen energy is abundant on earth, hydrogen energy storage is relatively high, combustion product is water, no pollution to the environment, it is a kind of sustainable clean energy of environmental protection. In recent years, a large number of researchers have done a lot of research work on the development of hydrogen energy. It is found that the storage and transportation of hydrogen is the key to the utilization of hydrogen energy. However, the traditional hydrogen storage technology and hydrogen storage materials are relatively low due to their hydrogen storage capacity. Therefore, we do not meet the current demand for hydrogen energy use, we need to develop new hydrogen storage materials. In recent years, many researchers have done a lot of research to find safe and durable hydrogen storage materials. The appearance of graphene provides a new research direction for the development of hydrogen storage materials. Graphene is a two-dimensional graphite structure material found in recent years. It has many excellent properties, large specific surface area and super high strength, so it is suitable for the preparation of hydrogen storage materials. However, the hydrogen storage capacity of pure graphene is relatively low, so it is necessary to modify graphene. Through a large number of studies, it is found that the binding energy of graphene and hydrogen molecules is greatly improved after the modification of graphene materials through doping modification, defects and other modification treatments. It is a valuable hydrogen storage material. Based on the above research background, the effects of metal elements aluminum and calcium modified graphene on hydrogen storage properties were systematically studied by first-principle calculation based on density functional theory. Because the graphene produced in actual production contains more or less defects, we have calculated the model for the adsorption of hydrogen molecules by graphene. It provides a theoretical basis for the preparation of graphene hydrogen storage materials. The adsorption form of graphene modified by Al atom is mainly physical adsorption, in which each aluminum atom can adsorb at most 6 hydrogen molecules, and the adsorption energy is between -0.2 EV and 0.6 EV / H 2, and the adsorption energy is between -0.2eV and 0.6eV / H2, and the adsorption energy is between -0.2eV and 0.6eV / H2. At this time, graphene has a good reversible hydrogen storage ability, which indicates that aluminum-modified graphene is a potential hydrogen storage material. Ca modified graphene has a good hydrogen storage ability, and the adsorption of Ca modified graphene on hydrogen molecules is mainly physical adsorption. There is also some chemisorption. It is shown that when the hydrogen molecules are adsorbed by calcium modified graphene, hydrogen spillovers occur when the density of hydrogen molecules is high, and the adsorption energy is the lowest when 4 hydrogen molecules are adsorbed around each calcium atom. That is to say, the structure of adsorbed four hydrogen molecules is the most stable. When more than four hydrogen molecules are adsorbed, some hydrogen molecules are decomposed into hydrogen atoms, and the average adsorption energy of calcium modified graphene is too large, which is not conducive to the release of hydrogen molecules. Graphene containing defects can improve the hydrogen storage ability of graphene to a certain extent. The average hydrogen adsorption energy of graphene with double position defects is higher than that of graphene with single vacancy defect, and the hydrogen storage capacity of graphene with double control defect is better than that with single vacancy defect.
【學(xué)位授予單位】：昆明理工大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：TQ127.11

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