Journal of Solid State Chemistry最新文献

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Turn-on fluorescent sensors based on post-modified Zr-MOF for enantioselective recognition of phenylalanine 基于后修饰 Zr-MOF 的开启式荧光传感器,用于对映体选择性识别苯丙氨酸
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-11-05 DOI: 10.1016/j.jssc.2024.125090
Tong He , Shu-Jun Chen , Xi-Hui Diao , Yaseen Muhammad , Chao Chen , Hao Wang , Chuan-Song Qi , Wei Li
{"title":"Turn-on fluorescent sensors based on post-modified Zr-MOF for enantioselective recognition of phenylalanine","authors":"Tong He ,&nbsp;Shu-Jun Chen ,&nbsp;Xi-Hui Diao ,&nbsp;Yaseen Muhammad ,&nbsp;Chao Chen ,&nbsp;Hao Wang ,&nbsp;Chuan-Song Qi ,&nbsp;Wei Li","doi":"10.1016/j.jssc.2024.125090","DOIUrl":"10.1016/j.jssc.2024.125090","url":null,"abstract":"<div><div>Chiral enantiomers, particularly amino acids, frequently display distinct physiological activities and biological functions. Consequently, it is crucial to distinguish their absolute conformations. Herein, a pair of chiral sensors, UiO-L-Pro and UiO-D-Pro, were obtained by immobilizing the chiral center <span>l</span>-proline (L-Pro) and <span>d</span>-proline (D-Pro) into a Zr-based metal−organic framework (MOF) via a condensation reaction. Fluorescence analyses revealed a notable difference in the enhancement of fluorescence intensity between UiO-L-Pro and UiO-D-Pro when treated with <span>l</span>-phenylalanine (L-Phe) or <span>d</span>-phenylalanine (D-Phe), demonstrating enantioselective luminescence properties. Differences based on hydrogen bond interaction give them significant enantioselectivity factors α. The enantioselectivity factors α (α = K<sub>BH</sub>(D-Phe)/K<sub>BH</sub>(L-Phe)) for UiO-L-Pro and UiO-D-Pro were 4.15 and 0.47, respectively. Thus, the chiral material could be employed to identify different configurations of phenylalanine.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125090"},"PeriodicalIF":3.2,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142593619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pressure-induced phase transition and indirect band gap semiconductor in ZnSnN2: First Principles Calculation ZnSnN2 中的压力诱导相变和间接带隙半导体:第一原理计算
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-11-01 DOI: 10.1016/j.jssc.2024.125088
Wutthigrai Sailuam , Ittipon Fongkaew , Thanundon Kongnok , Komsilp Kotmool
{"title":"Pressure-induced phase transition and indirect band gap semiconductor in ZnSnN2: First Principles Calculation","authors":"Wutthigrai Sailuam ,&nbsp;Ittipon Fongkaew ,&nbsp;Thanundon Kongnok ,&nbsp;Komsilp Kotmool","doi":"10.1016/j.jssc.2024.125088","DOIUrl":"10.1016/j.jssc.2024.125088","url":null,"abstract":"<div><div>In this study, we investigate the phase transition of ZnSnN<sub>2</sub> from Pna2<sub>1</sub> to Pmnb using Density Functional Theory (DFT) across a pressure range of 0–70 GPa. Our results show the enthalpy intersection of the Pna2<sub>1</sub> and Pmnb phases at 19.28 GPa, indicating a phase transition from Pna2<sub>1</sub> to Pmnb ZnSnN<sub>2</sub>. The decrease in <em>H</em><sub>v</sub> of the Pna2<sub>1</sub> phase under pressure before the phase transition is attributed to the reduction of the <em>G</em> and weakening covalent bond of Sn–N pair. The new Pmnb phase exhibits an increased Vickers hardness, Debye temperatures, and brittleness. Moreover, the band gap is an indirect band gap of 1.41 eV due to a rearrangement of lower energy levels for Sn <em>s</em> and <em>p</em> states in conduction band minimum (CMB) and N <em>s</em> and <em>p</em> states in valence band maximum (VBM) at Γ-point. These characteristics make The Pmnb phase promising candidates for applications were longer carrier lifetimes are needed. The mechanical properties, dynamical behavior, and electron localization functions (ELFs) have been investigated and discussed.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125088"},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tb–Co–In system at 870 K and magnetic ordering of Tb2CoIn8, Tb23Co7In20, Tb26Co5In12 and Tb6Co2In 870 K 时的锑-钴-铟体系以及 Tb2CoIn8、Tb23Co7In20、Tb26Co5In12 和 Tb6Co2In 的磁有序性
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-11-01 DOI: 10.1016/j.jssc.2024.125089
Haifeng Chen , Jinlei Yao , A.V. Garshev , V.O. Yapaskurt , A.V. Morozkin
{"title":"Tb–Co–In system at 870 K and magnetic ordering of Tb2CoIn8, Tb23Co7In20, Tb26Co5In12 and Tb6Co2In","authors":"Haifeng Chen ,&nbsp;Jinlei Yao ,&nbsp;A.V. Garshev ,&nbsp;V.O. Yapaskurt ,&nbsp;A.V. Morozkin","doi":"10.1016/j.jssc.2024.125089","DOIUrl":"10.1016/j.jssc.2024.125089","url":null,"abstract":"<div><div>The Tb–Co–In system at 870 K has been investigated by X-ray powder diffraction and microprobe elemental analyses. The existence of the known compounds TbCo<sub>2</sub>In (PrCo<sub>2</sub>Ga-type), Tb<sub>2</sub>CoIn<sub>8</sub> (Ho<sub>2</sub>CoGa<sub>8</sub>-type), Tb<sub>11</sub>Co<sub>4</sub>In<sub>9</sub> (Nd<sub>11</sub>Pd<sub>4</sub>In<sub>9</sub>-type), Tb<sub>23</sub>Co<sub>7</sub>In<sub>20</sub> (Er<sub>23</sub>Co<sub>6.7</sub>In<sub>20.3</sub>-type), Tb<sub>6</sub>Co<sub>2</sub>In (Ho<sub>6</sub>Co<sub>2</sub>Ga-type) and Tb<sub>14</sub>Co<sub>3</sub>In<sub>3</sub> (Gd<sub>14</sub>Co<sub>3</sub>In<sub>2.7</sub>-type) has been confirmed and novel Sm<sub>26</sub>Co<sub>11</sub>Ga<sub>6</sub>-type Tb<sub>26</sub>Co<sub>5</sub>–<sub>6</sub>In<sub>12-11</sub> (space group <em>P</em>4/<em>mbm</em>, N 127, <em>tP</em>86), ∼Tb<sub>18</sub>Co<sub>67</sub>In<sub>15</sub>, ∼Tb<sub>5</sub>Co<sub>3</sub>In<sub>2</sub> (unknown structure) and qusibinary PuNi<sub>3</sub>-type Tb<sub>1-0.74</sub>Co<sub>3</sub>In<sub>0-0.26</sub> have been detected in the Tb–Co–In system at 870 K. The appreciable solubility of other binaries was no observed in the Tb–Co–In system.</div><div>The Ho<sub>2</sub>CoGa<sub>8</sub>-type Tb<sub>2</sub>CoIn<sub>8</sub> shows antiferromagnetic ordering at <em>T</em><sub>N</sub> = 32 K with field-sensitive paramagnetic state and the Sm<sub>26</sub>Co<sub>11</sub>Ga<sub>6</sub>-type Tb<sub>26</sub>Co<sub>5</sub>In<sub>12</sub> exhibits the Curie temperature (<em>T</em><sub>C</sub>) at 72 K. The Er<sub>23</sub>Co<sub>6.7</sub>In<sub>20.3</sub>-type Tb<sub>23</sub>Co<sub>7</sub>In<sub>20</sub> ferromagnet with <em>T</em><sub>C</sub> = 56 K and <em>T</em><sub>m</sub> ∼28 K in a field of 10 kOe and it shows hard magnetic properties at low temperatures. The Ho<sub>6</sub>Co<sub>2</sub>Ga-type Tb<sub>6</sub>Co<sub>2</sub>In shows field-sensitive ferro-antiferromagnetic ordering below 75 K.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125089"},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, structure and characterizations of the first alkali-metal/alkaline-earth-metal oxalatophosphate Na4Mg3(HPO4)4(C2O4)·2H2O 第一种碱金属/碱土金属草磷酸盐 Na4Mg3(HPO4)4(C2O4)-2H2O 的合成、结构和特性分析
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-10-31 DOI: 10.1016/j.jssc.2024.125086
Sen Ji, Bo Xiao, Yanyang Han, Shanshan Liu, Ye Liu, Xin Yang, Kai Feng
{"title":"Synthesis, structure and characterizations of the first alkali-metal/alkaline-earth-metal oxalatophosphate Na4Mg3(HPO4)4(C2O4)·2H2O","authors":"Sen Ji,&nbsp;Bo Xiao,&nbsp;Yanyang Han,&nbsp;Shanshan Liu,&nbsp;Ye Liu,&nbsp;Xin Yang,&nbsp;Kai Feng","doi":"10.1016/j.jssc.2024.125086","DOIUrl":"10.1016/j.jssc.2024.125086","url":null,"abstract":"<div><div>The first alkali-metal/alkaline-earth-metal oxalatophosphate Na<sub>4</sub>Mg<sub>3</sub>(HPO<sub>4</sub>)<sub>4</sub>(C<sub>2</sub>O<sub>4</sub>)·2H<sub>2</sub>O with monoclinic <span><math><mrow><mi>P</mi><msub><mn>2</mn><mn>1</mn></msub><mo>/</mo><mi>n</mi></mrow></math></span> space group was successfully synthesized by a conventional solvothermal method. Na<sub>4</sub>Mg<sub>3</sub>(HPO<sub>4</sub>)<sub>4</sub>(C<sub>2</sub>O<sub>4</sub>)·2H<sub>2</sub>O crystal exhibits a typical three-dimensional structure built by isolated [C<sub>2</sub>O<sub>4</sub>] and [HPO<sub>4</sub>] anionic groups connected by Na and Mg atoms. The HPO<sub>4</sub><sup>2−</sup> groups are linked by hydrogen bonds to form an unique one-dimensional zigzag band <sub>∞</sub>[HPO<sub>4</sub>]<sup>2-</sup>, which exhibits a stable “Mortise-Tenon” structure configuration within the <em>bc</em> plane. Fourier transform infrared (FTIR) spectrum and Raman spectrum confirm the crystal structure of Na<sub>4</sub>Mg<sub>3</sub>(HPO<sub>4</sub>)<sub>4</sub>(C<sub>2</sub>O<sub>4</sub>)·2H<sub>2</sub>O. UV–visible near infrared (UV–Vis–NIR) diffuse reflectance and band structure calculation indicate that Na<sub>4</sub>Mg<sub>3</sub>(HPO<sub>4</sub>)<sub>4</sub>(C<sub>2</sub>O<sub>4</sub>)·2H<sub>2</sub>O is an indirect bandgap semiconductor with a bandgap of 4.42 eV. In addition, Na<sub>4</sub>Mg<sub>3</sub>(HPO<sub>4</sub>)<sub>4</sub>(C<sub>2</sub>O<sub>4</sub>)·2H<sub>2</sub>O shows a moderate birefringence of 0.046 at 550 nm.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125086"},"PeriodicalIF":3.2,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, characterization and study of Sb(Ⅲ) adsorption from aqueous solution by iron-aluminum pillared attapulgite 铁铝柱状磷灰石对水溶液中 Sb(Ⅲ)的吸附的合成、表征和研究
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-10-30 DOI: 10.1016/j.jssc.2024.125085
Lu Tang, Pan Zhang, Chunyan Lang
{"title":"Synthesis, characterization and study of Sb(Ⅲ) adsorption from aqueous solution by iron-aluminum pillared attapulgite","authors":"Lu Tang,&nbsp;Pan Zhang,&nbsp;Chunyan Lang","doi":"10.1016/j.jssc.2024.125085","DOIUrl":"10.1016/j.jssc.2024.125085","url":null,"abstract":"<div><div>In this study, a simple, environmentally friendly and inexpensive adsorbent for Sb(III) in aqueous solution was prepared by the copolymerization method using attapulgite as the matrix, FeCl<sub>3</sub> and AlCl<sub>3</sub> as the metal sources. The morphology and structure of iron-aluminum pillared attapulgite were analyzed through various characterization methods. The conditions and influencing factors of iron-aluminum pillared attapulgite preparation and Sb(III) adsorption were studied. The saturated adsorption capacity of Sb(III) could reach 60.44 mg·g<sup>−1</sup> for 180 min at pH 7 and 298 K. The adsorption process is conformed to Langmuir isothermal model and pseudo-second-order kinetic model, and the thermodynamic investigation suggested a spontaneous and endothermic adsorption process. It was revealed by X-ray photoelectron spectroscopy analysis and Zeta potential analysis that Sb(III) was first electrostatically adsorbed by the adsorbent, part of Sb(III) was oxidized to Sb(V) by Fe(III) and then antimony was complexed with iron and aluminum hydroxides to form surface complexes. In addition, a small amount of antimony migrated through intra-particle diffusion into the internal micropores and reacted with hydroxyl groups. Most coexisting components under the chosen conditions had no influence on Sb(III) adsorption, and PO<sub>4</sub><sup>3−</sup>, AsO<sub>3</sub><sup>3−</sup>, C<sub>6</sub>H<sub>8</sub>O<sub>7</sub> and H<sub>2</sub>C<sub>2</sub>O<sub>4</sub> had a negligible effect. However, the adsorption capacity of over 90 % without interference showed that the material has a strong selectivity for Sb(III) adsorption. The findings of the desorption experiment showed that the adsorption product has a considerable degree of desorption at increased hydrochloric acid concentrations. It may be concluded that the adsorption product is more stable in the overall polluted water environment since the actual acidity of the polluted water environment is significantly lower than the desorption experiment acidity. Overall, iron-aluminum pillared attapulgite has great potential for application in removing Sb(III).</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125085"},"PeriodicalIF":3.2,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influences of hydrogen-bond promoting hydroxyl group on photophysical and catalytic properties of lanthanide pyridine dicarboxylate frameworks 氢键促进羟基对吡啶二羧酸镧框架光物理和催化特性的影响
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-10-29 DOI: 10.1016/j.jssc.2024.125082
Aaqib Khurshid , Thammanoon Chuasaard , Malee Sinchow , Athipong Ngamjarurojana , Apinpus Rujiwatra
{"title":"Influences of hydrogen-bond promoting hydroxyl group on photophysical and catalytic properties of lanthanide pyridine dicarboxylate frameworks","authors":"Aaqib Khurshid ,&nbsp;Thammanoon Chuasaard ,&nbsp;Malee Sinchow ,&nbsp;Athipong Ngamjarurojana ,&nbsp;Apinpus Rujiwatra","doi":"10.1016/j.jssc.2024.125082","DOIUrl":"10.1016/j.jssc.2024.125082","url":null,"abstract":"<div><div>To study the influences of hydrogen bonding interactions on photophysical properties and catalytic activities with insignificant interference from structural disparity, two new isostructural [Ln<sup>III</sup><sub>2</sub>(OH-pda)(ox)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]∙4H<sub>2</sub>O coordination polymers (Ln<sup>III</sup> = Eu<sup>III</sup> (<strong>I</strong>) and Nd<sup>III</sup> (<strong>IIa</strong>), OH–H<sub>2</sub>pda = 4-hydroxypyridine-2,6-dicarboxylic acid, H<sub>2</sub>ox = oxalic acid) were synthesized and characterized. They are also isostructural to [Nd<sup>III</sup><sub>2</sub>(pda)(ox)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]∙4H<sub>2</sub>O (<strong>IIb</strong>), H<sub>2</sub>pda = pyridine-2,6-dicarboxylic acid) containing pda<sup>2−</sup> instead of OH-pda<sup>2-</sup>. The identical framework structure of <strong>IIa</strong> and <strong>IIb</strong> with additional hydrogen bonding interactions in <strong>IIa</strong> due to –OH group of OH-pda<sup>2-</sup> has been presented. Based on <strong>IIa</strong> and <strong>IIb</strong>, the effects of the –OH group on photophysical properties and catalytic activities were then investigated without structural bias. With reference to the UV–vis absorption and phosphorescent emission spectroscopy, the singlet (S<sub>1</sub>) and triplet (T<sub>1</sub>) state energies of OH–H<sub>2</sub>pda (41,600 and 19,200 cm<sup>−1</sup>), H<sub>2</sub>pda (48,200 and 23,300 cm<sup>−1</sup>), OH-pda<sup>2-</sup> (<strong>IIa</strong>, 41,400 and 22,500 cm<sup>−1</sup>) and pda<sup>2−</sup> (<strong>IIb</strong>, 47,100 and 23,300 cm<sup>−1</sup>) were determined from which the influences of the –OH group have been revealed. Important roles of the –OH group as electron-donating group as well as hydrogen bond promoter have been proposed. Catalytic activities of <strong>IIa</strong> and <strong>IIb</strong> were comparatively examined using the solvent-free CO<sub>2</sub> cycloaddition reaction at atmospheric pressure with epichlorohydrin in the presence of tetrabutylammonium bromide. The inferior performance of <strong>IIa</strong> (maximum yield of 62(±2)%) to <strong>IIb</strong> (maximum yield of 68(±2)%) was unexpectedly disclosed and the drawback of the substantial involvement of the catalytic sites in hydrogen bonding interactions has been demonstrated. Their reusability was additionally explored.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125082"},"PeriodicalIF":3.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Atomic-level structural engineering of La-doped CoMoP composite for enhanced overall water splitting 掺杂 La 的 CoMoP 复合材料的原子级结构工程可提高整体水分离效果
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-10-29 DOI: 10.1016/j.jssc.2024.125083
Kai Chao , Xiaoxuan Fan , Liqiang Yang, Xinru Qi, Liang Li
{"title":"Atomic-level structural engineering of La-doped CoMoP composite for enhanced overall water splitting","authors":"Kai Chao ,&nbsp;Xiaoxuan Fan ,&nbsp;Liqiang Yang,&nbsp;Xinru Qi,&nbsp;Liang Li","doi":"10.1016/j.jssc.2024.125083","DOIUrl":"10.1016/j.jssc.2024.125083","url":null,"abstract":"<div><div>A series of La-doped CoMoP composites were fabricated through an <em>in-situ</em> phosphorization strategy with La–CoMo layered double hydroxide (LDH) as precursors. The homogenous dispersion of metal ions within the LDH structure facilitated the creation of a uniformly atomic-level La-doped CoMoP composite. Among these, the 5 % La-doped CoMoP exhibited the best performance, requiring only 41 mV overpotential for hydrogen evolution reaction (HER) and 303 mV for oxygen evolution reaction (OER) to reach a current density of 10 mA cm<sup>−2</sup>. For overall water splitting, it achieved a current density of 10 mA cm<sup>−2</sup> at a cell voltage of just 1.61 V and maintained a stable performance over 24 h. The modulation effect of rare-earth elements, combined with the synergistic interactions among transition metal ions, contributes to its excellent bifunctional electrocatalytic performance.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125083"},"PeriodicalIF":3.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A first-principle study on the two dimensional Janus MXene TaFeC with spin gapless behaviour 关于具有无自旋间隙特性的二维简纳斯 MXene TaFeC 的第一性原理研究
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-10-28 DOI: 10.1016/j.jssc.2024.125072
Qiang Gao , Tiying Liu , Xin Jin , Guimei Shi , Chen Shen
{"title":"A first-principle study on the two dimensional Janus MXene TaFeC with spin gapless behaviour","authors":"Qiang Gao ,&nbsp;Tiying Liu ,&nbsp;Xin Jin ,&nbsp;Guimei Shi ,&nbsp;Chen Shen","doi":"10.1016/j.jssc.2024.125072","DOIUrl":"10.1016/j.jssc.2024.125072","url":null,"abstract":"<div><div>Based on density functional theory calculations, we have investigated the two-dimensional Janus MXene TaFeC, focusing particularly on the magnetic and electronic properties. It is found TaFeC is dynamically, mechanically, and thermodynamically stable. With both sizable Curie temperature and enhanced out-off plane magneto-crystalline anisotropy energy, the Janus MXene TaFeC has the potential to be applied at finite temperature. The mechanism behind the magneto-crystalline anisotropy energy and magnetism are explained based on perturbation theory and crystal field splitting, respectively. Under biaxial strain, the ferromagnetic order is robust stable. With a various of effective potential on Fe, the electronic structure evolution is studied, where the effective potential of 1.3 eV is a special case. In such case, the Janus MXene TaFeC can be classified as a new type of spin-gapless semiconductor beyond the previous classifications, behaving topological nontrivial edge states.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125072"},"PeriodicalIF":3.2,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-principles calculations of phase transition, phonon spectra, thermodynamic properties and elasticity for PuO2 polymorphs 二氧化钚多晶体相变、声子光谱、热力学性质和弹性的第一原理计算
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-10-24 DOI: 10.1016/j.jssc.2024.125080
Junjie Ai , Tengfei Ma , Hang You , Minghong Xie , Xiaofeng Tian
{"title":"First-principles calculations of phase transition, phonon spectra, thermodynamic properties and elasticity for PuO2 polymorphs","authors":"Junjie Ai ,&nbsp;Tengfei Ma ,&nbsp;Hang You ,&nbsp;Minghong Xie ,&nbsp;Xiaofeng Tian","doi":"10.1016/j.jssc.2024.125080","DOIUrl":"10.1016/j.jssc.2024.125080","url":null,"abstract":"<div><div>The first principles are utilized to calculate the phase transition, phonon spectra, thermodynamic properties, and elasticity of PuO<sub>2</sub> under varying pressures. Under the compression condition, the anticipated pressure of phase transition from <em>Fm</em> <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> <em>m</em> to <em>Pnma</em> is 26.7 GPa, from <em>Pnma</em> to <em>Cmcm</em> is 112.9 GPa, and from <em>Cmcm</em> to <em>I</em>4/<em>mmm</em> phase is 588.0 GPa. As the pressure decreases, the phase transition pressure of anticipating from <em>Fm</em> <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> <em>m</em> phase to <em>P</em>4<sub>2</sub>/<em>mnm</em> phase occur at −8.6 GPa. The phonon spectra of these six structures show that all phases are dynamically stable under the selected pressure. Meanwhile, the verification results of the mechanical stability criterion show that <em>Fm</em> <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> <em>m</em>, <em>Pnma</em>, <em>Cmcm</em> and <em>I</em>4/<em>mmm</em> of PuO<sub>2</sub> are mechanically stable, nevertheless <em>P</em>4<sub>2</sub>/<em>mnm</em> is unstable in high pressure. The thermodynamic properties were then calculated to further research the patterns of variation in the coefficient of thermal expansion, bulk modulus, Gibbs free energy, and heat capacity with temperature, and these were compared with experimental data.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125080"},"PeriodicalIF":3.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142529900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Trinuclear iron-oxo cocatalyst regulating new electron transfer pathway in Pt loaded bismuth oxychloride for efficient photocatalytic hydrogen production 三核铁氧共催化剂调节负载铂的氧氯化铋中新的电子传递途径,实现高效光催化制氢
IF 3.2 3区 化学
Journal of Solid State Chemistry Pub Date : 2024-10-24 DOI: 10.1016/j.jssc.2024.125081
Yang Wang , Linjun Feng , Yingfa Chen , Jinzhao Guan , Ruirui Wang , Yawei Wang
{"title":"Trinuclear iron-oxo cocatalyst regulating new electron transfer pathway in Pt loaded bismuth oxychloride for efficient photocatalytic hydrogen production","authors":"Yang Wang ,&nbsp;Linjun Feng ,&nbsp;Yingfa Chen ,&nbsp;Jinzhao Guan ,&nbsp;Ruirui Wang ,&nbsp;Yawei Wang","doi":"10.1016/j.jssc.2024.125081","DOIUrl":"10.1016/j.jssc.2024.125081","url":null,"abstract":"<div><div>BiOCl, a traditional p-type semiconductor, finds extensive application in photocatalytic oxidation and degradation, whereas it is less common in photocatalytic water splitting and hydrogen production. Here, the photocatalytic hydrogen production performance of black BiOCl has been examined by the introduction of noble metal platinum and cocatalyst trinuclear iron-oxo cluster. During the 5-h photocatalytic process, the established system significantly augments the hydrogen production efficiency of black BiOCl by an estimated factor of 8.53. Under illumination, trinuclear iron-oxo clusters provide electron recombination with holes in the valence band of the catalyst, thereby increasing the utilization of photogenerated electrons. Additionally, since the specific energy level structure has a significant impact on the cocatalyst function, trinuclear iron-oxo clusters can be suitable in a variety of photocatalytic systems. This new endeavor might present creative design approaches and low-cost cocatalyst alternatives for the photocatalytic hydrogen evolution from the water splitting of conventional p-type semiconductor materials.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"341 ","pages":"Article 125081"},"PeriodicalIF":3.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142529899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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