Ligand modulation of active center to promote lead-free Cs_(2)AgInCl_(6)photocatalytic CO_(2)reduction

Metal halide perovskites(MHP)are potential candidates for the photocatalytic reduction of CO_(2)due to their long photogenerated carrier lifetime and charge diffusion length.However,the conventional long-chain ligand impedes the adsorption and activation of CO_(2)molecules in practical applications.Here,a ligand modulation technology is employed to enhance the photocatalytic CO_(2)reduction activity of lead-free Cs_(2)AgInCl_(6)microcrystals(MCs).The Cs_(2)AgInCl_(6)MCs passivated by Oleic acid(OLA)and Octanoic acid(OCA)are used for photocatalytic CO_(2)reduction.The results show that the surface defects and electronic properties of Cs_(2)AgInCl_(6)MCs can be adjusted through ligand modulation.Compared with the OLA-Cs_(2)AgInCl_(6),the OCA-Cs_(2)AgInCl_(6)catalyst demonstrated a significant improvement in the catalytic yield of CO and CH_(4).The CO and CH_(4)catalytic yields of OCA-Cs_(2)AgInCl_(6)reached 171.88 and34.15μmol g^(-1)h^(-1)which were 2.03 and 12.98 times higher than those of OLA-Cs_(2)AgInCl_(6),and the total electron consumption rate of OCA-Cs_(2)AgInCl_(6)was 615.2μmol g^(-1)h^(-1)which was 3.25 times higher than that of OLA-Cs_(2)AgInCl_(6).Furthermore,in situ diffuse reflectance infrared Fourier transform spectra revealed the enhancement of photocatalytic activity in Cs_(2)AgInCl_(6)MCs induced by ligand modulation.This study illustrates the potential of lead-free Cs_(2)AgInCl_(6)MCs for efficient photocatalytic CO_(2)reduction and provides a ligand modulation strategy for the active promotion of MHP photocatalysts.

DFT Study on Molecular Structures and ROS Scavenging Mechanisms of Novel Antioxidants from Lespedeza Virgata

The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theory with the B3LYP and BhandHLYP methods. The optimized geometries of neutral, radical cation, radical and anion forms were obtained at the B3LYP/6-31G（d） level, in which it was found that all the most stable conformations contain intramolecular hydrogen bonds. The same results were obtained from the MP2 method. The homolytic O-H bond dissociation enthalpy and the adiabatic ionization potential of neutral and anion forms for the three new antioxidants and adiabatic electron affinity and H-atom affinity for hydroxyl radical, superoxide anion radical, and hydrogen peroxide radical were determined both in gas phase and in aqueous solution using IEF-PCM and CPCM model with UAHF or Bondi cavity. The antioxidant activities and reactive oxygen species scavenging mechanisms were then discussed, and the results obtained from different methods are consistent. Furthermore, the antioxidant activities are consistent with the experimental findings of the compounds under investigation.

Formation and reactivation mechanisms of large-scale ancient landslides in the Longwu River basin in the northeast Tibetan Plateau, China

The northeastern Tibetan Plateau exhibits steep topography and strong internal or external dynamic geological effect and is frequently subjected to strong earthquakes and heavy rainfall. The geological evolution has resulted in a wide distribution of ancient landslides, which has become a hotspot for studying ancient landslide formation and reactivation. In recent decades, several ancient landslides on both banks of the Longwu River, Qinghai Province, China were reactivated, causing serious economic losses and casualties. This study conducted remote sensing interpretation and ground surveys on these ancient landslides. Totally 59 ancient landslides were identified, and the formation mechanism, evolution process, and resurrection mechanism of the Longwu Xishan No.2 ancient landslide were analyzed by means of a detailed field geological survey, drilling, and series of experimental tests such as the particle size distribution test, the Xray diffraction test and the mechanical properties test. The results show that the formation of these ancient landslides is closely associated with the uplift of the Tibetan Plateau and the erosion of the Longwu River. Firstly, the intermittent uplift of the Tibetan Plateau lead to the diversion and downcutting of the Longwu River basin, which forms the alternate slope topography with steep and slow slopes, thereby providing favourable topography and slope structure conditions for the formation of landslides. Secondly, 34.5% clay-mineral content in the Neoproterozoic mudstone with 32.7% particle size less than 0.005 mm, and the corrosion and softening effects of the Neogene mudstone with high clay mineral content under the erosion of water provides favourable material conditions for the formation of landslides. Thirdly, rainfall and human activities are the primary triggering factors for the revival of this ancient landslide group. It is revealed that the evolution process of the ancient landslides on both banks of the Longwu River can be divided into five stages namely tectonic rapid uplift slope formation, river erosion creep-sliding deformation, slope instability critical status, landslide failure-movement-accumulation, and slope reactivation under rainfall erosion and engineering excavation.

Mechanism and Kinetic Model of In-situ TiB_2/7055Al Nanocomposites Synthesized under High Intensity Ultrasonic Field

In-situ TiB2/7055Al nanocomposites are fabricated by in situ melt chemical reaction from 7055Al-K2TiF6-KBF4 system under high intensity ultrasonic field,and the mechanism and kinetic model of in-situ melt chemical reaction are investigated.X-ray diffraction （XRD） and scanning electron microscope （SEM） analyses indicate that the sizes of in-situ TiB2 nanoparticles are in the range of 80-120 nm.The results of ice-water quenched samples show that the whole process contains four stages,and the overall in-situ reaction time is 10 minutes.The in situ synthesis process is controlled mainly by chemical reaction in earlier stage （former 3 minutes）,and by the particulate diffusing in later stage.The mechanism of key reaction between Al3Ti and AlB2 under high intensity ultrasonic in the 7055Al-K2TiF6-KBF4 system is the reaction-diffusion-crack-rediffusion.Furthermore,the reactive kinetic models in 7055Al-K2TiF6-KBF4 system are established.

Reservoir-induced landslides and risk control in Three Gorges Project on Yangtze River,China

The Three Gorges region in China was basically a geohazard-prone area prior to construction of the Three Gorges Reservoir （TGR）. After construction of the TGR, the water level was raised from 70 m to 175 m above sea level （ASL）, and annual reservoir regulation has caused a 30-m water level difference after impoundment of the TGR since September 2008. This paper first presents the spatiotemporal distribution of landslides in six periods of 175 m ASL trial impoundments from 2008 to 2014. The results show that the number of landslides sharply decreased from 273 at the initial stage to less than ten at the second stage of impoundment. Based on this, the reservoir-induced landslides in the TGR region can be roughly classified into five failure patterns, i.e. accumulation landslide, dip-slope landslide, reversed bedding landslide, rockfall, and karst breccia landslide. The accumulation landslides and dip-slope landslides account for more than 90%. Taking the Shuping accumulation landslide （a sliding mass volume of 20.7 × 106 m^3） in Zigui County and the Outang dip-slope landslide （a sliding mass volume of about 90 × 106 m^3） in Fengjie County as two typical cases, the mechanisms of reactivation of the two landslides are analyzed. The monitoring data and factor of safety （FOS） calculation show that the accumulation landslide is dominated by water level variation in the reservoir as most part of the mass body is under 175 m ASL, and the dip-slope landslide is controlled by the coupling effect of reservoir water level variation and precipitation as an extensive recharge area of rainfall from the rear and the front mass is below 175 m ASL. The characteristics of landslide-induced impulsive wave hazards after and before reservoir impoundment are studied, and the probability of occurrence of a landslide-induced impulsive wave hazard has increased in the reservoir region. Simulation results of the Ganjingzi landslide in Wushan County indicate the strong relationship between landslide-induced surge and water variation with high potential risk to shipping and residential areas. Regarding reservoir regulation in TGR when using a single index, i.e. 1-d water level variation, water resources are not well utilized, and there is also potential risk of disasters since 2008. In addition, various indices such as 1-d, 5-d, and 10-d water level variations are proposed for reservoir regulation. Finally, taking reservoir-induced landslides in June 2015 for example, the feasibility of the optimizing indices of water level variations is verified.

Synthesis of nanostructured Mg_2FeH_6 hydride and hydrogen sorption properties of complex

Reactive mechanical alloying(RMA)was carried out in a planetary ball mill for the synthesis of ternary hydride Mg2FeH6 for hydrogen storage.The formation mechanism of Mg2FeH6 in RMA process and the sorption properties of the products were investigated.The results show that Mg2FeH6 has a yield ratio around 80%,and a grain size below 10 nm in the powder synthesized by milling 3Mg+Fe mixture for 150 h under the hydrogen pressure of 1 MPa.The synthesized powder possesses a high hydrogen capacity and good sorption kinetics,and absorbs 4.42%(mass fraction)of hydrogen within 200 s at 623 K under the hydrogen pressure of 4.0 MPa.In releasing hydrogen at 653 K under 0.1 MPa,it desorbs 4.43%(mass fraction)of hydrogen within 2 000 s.The addition of Ti increases the hydrogen desorption rate of the complex in the initial 120 s of the desorption process.

Hydrogen sorption properties of nanocrystalline Mg_2FeH_6-based complex and catalytic effect of TiO_2

The diversities of hydrogen sorption properties of Mg2FeH6-based complexes with and without TiO2 were investigated. Mg2FeH6-based complexes with and without TiO2 were synthesized respectively by reactive mechanical alloying,and hydrogen sorption properties of the complexes were examined by Sieverts-type apparatus. The results show that the sample without TiO2 releases 4.43 % (mass fraction) hydrogen in 1.5 ks at 653 K under 0.1 MPa H2 pressure and absorbs 90% of the total 4.43 % (mass fraction) hydrogen absorbed in 85 s at 623 K under 4.0 MPa H2 pressure. But for the sample with TiO2 addition under the same condition,it only needs 400 s to release all of the stored hydrogen and 60 s to absorb 90% of the total hydrogen absorbed. The activation energies for desorption process of the samples with and without TiO2 are determined to be 71.2 and 80.3 kJ/(mol.K),respectively. The improvement in hydrogen sorption rate and and reduction in activation energy can be attributed to the addition of TiO2.

Numerical Modeling of Giant Badu Landslide Reactivated by Excavation in China

In southwest of China, landslide reactivation caused by excavation has caused huge property and human losses, and posed severely threaten to the construction and operation of the man-made linear structures. A reactivated landslide is a complex process. The engineering practices have shown that a correct understanding of the reactivated mechanism of an ancient giant landslide is significant for the landslide mitigation. In this paper, a case study of the ancient Badu landslide that underwent multiple reactivations during the construction of Nanning-Kunming railway was discussed. The landslide characteristics are described and the reactivated features and progressive failure of the landslide are revealed. The reactivated mechanism of the landslide is analyzed by use of geological process analysis method and is simulated using the 3D FEM （finite element method）. At last, the reactivated mechanism mode of Badu giant landslide is put forward, namely ＂creeping-tensile cracking-shear breaking with zoning and grading features＂. The understanding of this kind of reactivated mechanism had helped engineers to take efficient and economic mitigation measures to stabilize the landslide.