光催化水还原CO_2制取甲醇的量子化学研究
摘要
采用溶胶凝胶法合成Nd/TiO2首次用于紫外光照射下光催化水还原二氧化碳制取甲醇。此处最好的光催化活性响应的钕负载量是0.2wt.%。8小时紫外光照射后甲醇的收率为184.8μmol/g-cat, Nd/TiO2比纯二氧化钛明显增强了光催化的性能。在B3LYP水平上对钕原子在金红石型110面和锐钛矿型101面的吸附性质进行了研究。在反应体系中水分子捕捉催化剂表面光生空穴进而离解为氢离子和羟基自由基的反应过渡态也进行了理论计算。光生电子和空穴在晶格中被TiO2合适的位分开并捕获而避免复合。C02分子和激发态表面(Ti3+-O-)*的相互作用形成了CO；-自由基。溶剂中水分子被光照射半导体催化剂产生的带隙空穴光氧化形成了羟基自由基和氢离子。Nd/TiO2能使甲醇产率在短的照射时间和无空穴牺牲剂的情况下高达184.8μimol/g-cat。Ce4+因其f轨道的特殊性增强光催化效率。据我们所知,该领域选择Ce02作为助剂很少见。首次进行了初湿法合成Cu和Ce共同负载Ti02光催化水还原CO2制取甲醇的实验和理论研究。催化剂进行了XRD, Raman, BET和电化学分析。催化性能由水溶液中还原CO2制取甲醇来检验。大多数研究都是关于p区和d区元素的,而f区元素的研究很少见,本文进行了Cu和Ce共负载Ti02光催化水还原CO2制取甲醇的实验和理论研究。Ti02表面上Cu和Ce的不同作用在B3LYP水平上进行了计算。计算结果表明Ce对催化剂表面的影响比Cu深刻。而且Ce活化了H20和C02分子,而Cu作为光生电子的通道而及时运走它们从而阻止光生电子和空穴的复合。
在水还原C02的反应体系中,个物种之间的相互作用实验中难以捕捉,在B3LYP水平上模拟了H20和C02与几种金属离子在基态时的相互作用,发现相对高价的金属离子对水和二氧化碳分子有较强的活化作用,为TiO2负载金属离子作为光催化剂的筛选和反应过程的理论分析提供了一定的依据,而且负载的
金属离子除了在反应体系中活化反应物分子外,还起到疏导光生电子的作用,从而抑制其与空穴的复合。
光生电子和空穴与反应物的相互作用是很主要的或者说是有必要引起注意的。我们计算了反应物与光生电子和空穴的作用,即其与H2O/CO2形成的配合物。据我们所知此类配合物鲜见报道。采用MP2和B3LYP方法结合NBO分析研究了体系中的配合物(H2O/CO2, e-(H2O/CO2),和h+-(H2O/CO2)). e-(H2O/CO2)和h+-(H2O/CO2)分别是H2O/CO2捕捉了光生电子和空穴形成的配合物,每种配合物有两种异构体。光生电子和空穴的加入,使得CO2和水分子均被活化,e-(H2O/CO2)中碳上的电荷降低,C-O键被拉长增长,CO2的键角变大,h+-(H2O/CO2)倾向于形成CO和-OH。
另外对于产物的脱附影响因素也进行了理论研究。采用量子化学的DFT理论,在B3LYP水平上模拟了光催化H2O还原CO2的目标产物CH3OH与几种金属离子在基态时的相互作用情况,研究发现相对高价的金属离子在基态低配位数时会使甲醇分子离解,而高配位且电荷被大部分中和后就不会使其离解,中间价态的离子配位数达到4(含)以上就不会使其离解,低价离子不会使其离解。在实际的反应过程中,由于羟基和大量水分子的存在,金属离子几乎没有机会以高价态和低配位数与产率很低的甲醇接触,因而使其离解的几率极小,所以负载在TiO2上的金属离子不会影响目的产物甲醇脱附。反应体系中还可能存在的其他相互作用也进行了理论模拟研究,在理论上说明了缺电子物种(类似空穴牺牲剂)对CO2的光催化还原有利。
Nd3+-doped TiO2 synthesized via the sol-gel method, was used as catalyst for photoreduction carbon dioxide into methanol in an aqueous solution under UV
irradiation firstly. Herein the maximum photocatalytic activity corresponds to 0.2 wt.%Nd3+-doped TiO2 nanopowders, which suggests that the Nd/TiO2 can enhance the efficiency of photocatalytic reduction. Furthermore, the adsorption properties of Nd atom on the regular (110) surface of rutile and (101) surface of anatase have been studied under B3LYP level with less report about it has been found. H2O molecule caught the photo-induced hole in the reaction system into H2O+which inclines to dissociate into H+and OH radical on the catalyst surface, the transition state of which has been found by calculation also, and the amount of the OH radicals effect the selectivity of CH3OH.
The interaction of CO2 molecules with the excited state of (Ti3+-O-)* lead to the formation of CO2- radicals. The photooxidation of water, the solvent, leads to the formation of hydroxyl radicals OH-and H+through water oxidation by the valance band holes produced due to laser irradiation of the semiconductor catalyst.
Most theoretical studies focused on p and d areas, whereas metals in f area are rarely involved. In this work, the catalytic activities of Cu and Ce co-doped TiO2 were studied experimentally and theoretically in the synthesis of methanol by photoreduction of CO2 and H2O firstly. Photocatalysits Cu and Ce co-doped TiO2 were prepared via the equivalent-volume incipient wetness impregnation method. The catalytic properties were determined in the synthesis of methanol from CO2 in the aqueous solution. The different effects of Cu and Ce on the surface of T1O2 have been calculated at B3LYP level. It revealed that Ce atoms effect the reaction more profoundly than Cu atoms do. Ce atoms activated H2O and CO2 molecules, while Cu atoms act as the channel of photoelectrons in real time and prevent the recombination of electrons with holes.
The interaction between reactants in the reduction system is difficult to capture experimently, therefore, the interaction between several different metal ions and reactants has been simulated under B3LYP level. The computational results revealed that relative high valence metal ions loaded on TiO2 activated the H2O and CO2 consumingly, and it might be looked as some proof for loaded photocatalysts selecting, in addition, the metal ions conducted photoelectrons to prevent the recombination of the photoelectrons and holes during the reaction process.
Complexes (H2O/CO2, e-(H2O/CO2), and h+-(H2O/CO2)) in the reaction system have been researched by MP2 and B3LYP along with NBO analysis. Geometries of these complexes have been optimized and frequencies analysis performed. e-(H2O/CO2) and h-(H2O/CO2) were products of the photo-induced electron and the hole captured by H2O/CO2, respectively, and each of the complex has two isomers. The results revealed that CO2 and H2O molecule became activated after the joining of the electron and the hole into the H2O/CO2, and e-(H2O/CO2) lowered the charge on C, lengthened the C-0 bond length and changed the bond angle in CO2, and h+-(H2O/CO2) tends to form CO and-OH.
In addition the effect of catalysts to the desorption of the product CH3OH has also been researched theoretically. The interaction between several kinds of metal ions loaded on TiO2 and CH3OH in the reaction system has been calculated at B3LYP level. The results revealed that metal ions at the ground state and low coordinate number dissociated CH3OH by seized its hydroxyl radicals, while metal ions at hyper coordinate number and the most part of charge neutralized affected the geometry structure of CH3OH little. Low valence metal ions and intermediate valence metal ions which coordinate number is 4 or upwards have no much effect to CH3OH. In the practical reaction, there is almost no opportunity for hyper valence and low coordinate number metal ions to touch low yield CH3OH, therefore the probability for dissociation of CH3OH is minimal and metal ions loaded on TiO2 have no resistance to the desorption of CH3OH. At last the other interaction in the reaction system has been simulated theoretically, which indicates that the electron deficient species is helpful to the photoreduction of CO2.
在水还原C02的反应体系中,个物种之间的相互作用实验中难以捕捉,在B3LYP水平上模拟了H20和C02与几种金属离子在基态时的相互作用,发现相对高价的金属离子对水和二氧化碳分子有较强的活化作用,为TiO2负载金属离子作为光催化剂的筛选和反应过程的理论分析提供了一定的依据,而且负载的
金属离子除了在反应体系中活化反应物分子外,还起到疏导光生电子的作用,从而抑制其与空穴的复合。
光生电子和空穴与反应物的相互作用是很主要的或者说是有必要引起注意的。我们计算了反应物与光生电子和空穴的作用,即其与H2O/CO2形成的配合物。据我们所知此类配合物鲜见报道。采用MP2和B3LYP方法结合NBO分析研究了体系中的配合物(H2O/CO2, e-(H2O/CO2),和h+-(H2O/CO2)). e-(H2O/CO2)和h+-(H2O/CO2)分别是H2O/CO2捕捉了光生电子和空穴形成的配合物,每种配合物有两种异构体。光生电子和空穴的加入,使得CO2和水分子均被活化,e-(H2O/CO2)中碳上的电荷降低,C-O键被拉长增长,CO2的键角变大,h+-(H2O/CO2)倾向于形成CO和-OH。
另外对于产物的脱附影响因素也进行了理论研究。采用量子化学的DFT理论,在B3LYP水平上模拟了光催化H2O还原CO2的目标产物CH3OH与几种金属离子在基态时的相互作用情况,研究发现相对高价的金属离子在基态低配位数时会使甲醇分子离解,而高配位且电荷被大部分中和后就不会使其离解,中间价态的离子配位数达到4(含)以上就不会使其离解,低价离子不会使其离解。在实际的反应过程中,由于羟基和大量水分子的存在,金属离子几乎没有机会以高价态和低配位数与产率很低的甲醇接触,因而使其离解的几率极小,所以负载在TiO2上的金属离子不会影响目的产物甲醇脱附。反应体系中还可能存在的其他相互作用也进行了理论模拟研究,在理论上说明了缺电子物种(类似空穴牺牲剂)对CO2的光催化还原有利。
Nd3+-doped TiO2 synthesized via the sol-gel method, was used as catalyst for photoreduction carbon dioxide into methanol in an aqueous solution under UV
irradiation firstly. Herein the maximum photocatalytic activity corresponds to 0.2 wt.%Nd3+-doped TiO2 nanopowders, which suggests that the Nd/TiO2 can enhance the efficiency of photocatalytic reduction. Furthermore, the adsorption properties of Nd atom on the regular (110) surface of rutile and (101) surface of anatase have been studied under B3LYP level with less report about it has been found. H2O molecule caught the photo-induced hole in the reaction system into H2O+which inclines to dissociate into H+and OH radical on the catalyst surface, the transition state of which has been found by calculation also, and the amount of the OH radicals effect the selectivity of CH3OH.
The interaction of CO2 molecules with the excited state of (Ti3+-O-)* lead to the formation of CO2- radicals. The photooxidation of water, the solvent, leads to the formation of hydroxyl radicals OH-and H+through water oxidation by the valance band holes produced due to laser irradiation of the semiconductor catalyst.
Most theoretical studies focused on p and d areas, whereas metals in f area are rarely involved. In this work, the catalytic activities of Cu and Ce co-doped TiO2 were studied experimentally and theoretically in the synthesis of methanol by photoreduction of CO2 and H2O firstly. Photocatalysits Cu and Ce co-doped TiO2 were prepared via the equivalent-volume incipient wetness impregnation method. The catalytic properties were determined in the synthesis of methanol from CO2 in the aqueous solution. The different effects of Cu and Ce on the surface of T1O2 have been calculated at B3LYP level. It revealed that Ce atoms effect the reaction more profoundly than Cu atoms do. Ce atoms activated H2O and CO2 molecules, while Cu atoms act as the channel of photoelectrons in real time and prevent the recombination of electrons with holes.
The interaction between reactants in the reduction system is difficult to capture experimently, therefore, the interaction between several different metal ions and reactants has been simulated under B3LYP level. The computational results revealed that relative high valence metal ions loaded on TiO2 activated the H2O and CO2 consumingly, and it might be looked as some proof for loaded photocatalysts selecting, in addition, the metal ions conducted photoelectrons to prevent the recombination of the photoelectrons and holes during the reaction process.
Complexes (H2O/CO2, e-(H2O/CO2), and h+-(H2O/CO2)) in the reaction system have been researched by MP2 and B3LYP along with NBO analysis. Geometries of these complexes have been optimized and frequencies analysis performed. e-(H2O/CO2) and h-(H2O/CO2) were products of the photo-induced electron and the hole captured by H2O/CO2, respectively, and each of the complex has two isomers. The results revealed that CO2 and H2O molecule became activated after the joining of the electron and the hole into the H2O/CO2, and e-(H2O/CO2) lowered the charge on C, lengthened the C-0 bond length and changed the bond angle in CO2, and h+-(H2O/CO2) tends to form CO and-OH.
In addition the effect of catalysts to the desorption of the product CH3OH has also been researched theoretically. The interaction between several kinds of metal ions loaded on TiO2 and CH3OH in the reaction system has been calculated at B3LYP level. The results revealed that metal ions at the ground state and low coordinate number dissociated CH3OH by seized its hydroxyl radicals, while metal ions at hyper coordinate number and the most part of charge neutralized affected the geometry structure of CH3OH little. Low valence metal ions and intermediate valence metal ions which coordinate number is 4 or upwards have no much effect to CH3OH. In the practical reaction, there is almost no opportunity for hyper valence and low coordinate number metal ions to touch low yield CH3OH, therefore the probability for dissociation of CH3OH is minimal and metal ions loaded on TiO2 have no resistance to the desorption of CH3OH. At last the other interaction in the reaction system has been simulated theoretically, which indicates that the electron deficient species is helpful to the photoreduction of CO2.
引文
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