Wuhan University of Technology

About: Wuhan University of Technology is a education organization based out in Wuhan, China. It is known for research contribution in the topics: Microstructure & Catalysis. The organization has 40384 authors who have published 36724 publications receiving 575695 citations. The organization is also known as: WUT.

NWChem: Past, present, and future

Abstract: Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

The effect of manganese vacancy in birnessite-type MnO2 on room-temperature oxidation of formaldehyde in air

Abstract: Catalytic reaction active site tends to be the structural defects, such as edges, corners, ribs and other position that has low coordination number. Here, the potassium (K+) type birnessite (i.e. a layered-structure MnO2) was designed with different amounts of manganese vacancy (VMn) for catalytic oxidation of formaldehyde (HCHO). The content of VMn was determined by the ratio of Mn/O and coordination number of Mn–Mn edge-sharing structure. The VMn showed a dramatic promotion effect on the activity of birnessite for HCHO oxidation. The specific rate at 30 °C over the birnessite with the highest content of VMn was highest (0.052 μmol/m2 min) under 40 ppm of HCHO, 120,000 mL/g h of GHSV and ∼ 80% of relative humidity. The presence of VMn induced unsaturated oxygen species and K+ locating nearby VMn sites for charge balance facilitated the formation of active oxygen species, accordingly the activity for HCHO oxidation was greatly improved. This finding reveals a way to enhance the catalytic activity of metal oxides via adjusting metal vacancies.

Preparation and Electrochemical Characterization of Hollow Hexagonal NiCo2S4 Nanoplates as Pseudocapacitor Materials

Abstract: In this study, the binary transition metal sulfide NiCo2S4 with a novel hollow hexagonal nanoplate (HHNs) structure has been synthesized through a sacrificial template method based on the Kirkendall effect. The hollow nanoplates have an average diameter of about 200 nm, thickness of about 50 nm, and shell thickness of about 10 nm. The resulting samples were characterized by means of XRD, XPS, EDX, SEM, TEM, and HRTEM. The electrochemical characterization results demonstrate that NiCo2S4 hollow hexagonal nanoplates exhibit a high specific capacitance of 437 F g–1 in a 3 M KOH aqueous electrolyte at a current rate of 1 A g–1, along with a superior rate capability and Coulombic efficiency stability, indicating their potential application as electrode materials for supercapacitors.

First-principle calculation study of tri- s -triazine-based g-C 3 N 4 : A review

Abstract: Graphitic carbon nitride (g-C3N4) is an attractive photocatalyst which has appealing visible light absorption, outstanding layered porous structure, high stability and nontoxicity. Many experimental methods have been developed to modify the pristine g-C3N4 and enhanced photocatalytic activities have been witnessed. First-principle calculation based on density functional theory is an effective approach to investigate the structural, electronic, optical and thermodynamic properties of molecules and crystals, which provides important information to elucidate the improved photocatalytic activity of modified g-C3N4 at atomic or unit-cell levels, or even further, to predict the property and photocatalytic activity of experimentally un-synthesized g-C3N4-based photocatalysts. This review is dedicated to this important material, i.e. tri-s-triazine-based g-C3N4 and summarized a panorama of the major advances in the first-principle investigation. The existing challenges and future directions at the forefront of this emerging research hotpot have also been discussed.

Earth Abundant Fe/Mn-Based Layered Oxide Interconnected Nanowires for Advanced K-Ion Full Batteries.

Abstract: K-ion battery (KIB) is a new-type energy storage device that possesses potential advantages of low-cost and abundant resource of K precursor materials. However, the main challenge lies on the lack of stable materials to accommodate the intercalation of large-size K-ions. Here we designed and constructed a novel earth abundant Fe/Mn-based layered oxide interconnected nanowires as a cathode in KIBs for the first time, which exhibits both high capacity and good cycling stability. On the basis of advanced in situ X-ray diffraction analysis and electrochemical characterization, we confirm that interconnected K0.7Fe0.5Mn0.5O2 nanowires can provide stable framework structure, fast K-ion diffusion channels, and three-dimensional electron transport network during the depotassiation/potassiation processes. As a result, a considerable initial discharge capacity of 178 mAh g–1 is achieved when measured for KIBs. Besides, K-ion full batteries based on interconnected K0.7Fe0.5Mn0.5O2 nanowires/soft carbon are assembled...