New catalysts for coal processing: metal carbides and nitrides. Semiannual report, November 1, 1995 - July 17, 1996

Intermediate high temperature tempering prior to subsequent reaustenitization has been shown to double the plane strain fracture toughness as compared to conventionally heat treated UHSLA steels, at similar yield strength levels. The precipitation (during tempering) of metal carbides and their subsequent partial redissolution and refinement (during reaustenitization), in addition to the reduction in the prior austenite grain size during the cycling operation have all been suggested to contribute to the observed improvement in the mechanical properties. In this investigation, 300M steel was initially austenitized at 1143°K and then subjected to intermediate tempering at 923°K for 1 hr. before reaustenitizing at 1123°K for a short time and final tempering at 583°K. The changes in the microstructure responsible for the improvement in the properties have been studied and compared with conventionally heat treated steel. Fig. 1 shows interlath films of retained austenite produced during conventionally heat treatment.

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Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation

10.26434/chemrxiv.6377330.v1 ◽

2018 ◽

Author(s):

Marti Lopez ◽

Luke Broderick ◽

John J Carey ◽

Francesc Vines ◽

Michael Nolan ◽

...

Keyword(s):

Transition Metal ◽

Co2 Capture ◽

Density Functional ◽

Deep Understanding ◽

Metal Carbides ◽

Transition Metal Carbides ◽

Adsorption Sites ◽

Surface Metal ◽

A Minor

<div>CO2 is one of the main actors in the greenhouse effect and its removal from the atmosphere is becoming an urgent need. Thus, CO2 capture and storage (CCS) and CO2 capture and usage (CCU) technologies are intensively investigated as technologies to decrease the concentration</div><div>of atmospheric CO2. Both CCS and CCU require appropriate materials to adsorb/release and adsorb/activate CO2, respectively. Recently, it has been theoretically and experimentally shown that transition metal carbides (TMC) are able to capture, store, and activate CO2. To further improve the adsorption capacity of these materials, a deep understanding of the atomic level processes involved is essential. In the present work, we theoretically investigate the possible effects of surface metal doping of these TMCs by taking TiC as a textbook case and Cr, Hf, Mo, Nb, Ta, V, W, and Zr as dopants. Using periodic slab models with large</div><div>supercells and state-of-the-art density functional theory based calculations we show that CO2 adsorption is enhanced by doping with metals down a group but worsened along the d series. Adsorption sites, dispersion and coverage appear to play a minor, secondary constant effect. The dopant-induced adsorption enhancement is highly biased by the charge rearrangement at the surface. In all cases, CO2 activation is found but doping can shift the desorption temperature by up to 135 K.</div>

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Graphene Supported Tungsten Carbide as Catalyst for Electrochemical Reduction of CO2

10.26434/chemrxiv.8280986 ◽

2019 ◽

Author(s):

Sahithi Ananthaneni ◽

Rees Rankin

Keyword(s):

Tungsten Carbide ◽

Electrochemical Reduction ◽

Low Cost ◽

Co2 Reduction ◽

Platinum Group Metal ◽

Reduction Reaction ◽

Metal Carbides ◽

Depth Study ◽

Reduction Of Co2 ◽

Co2 Reduction Reaction

<div>Electrochemical reduction of CO2 to useful chemical and fuels in an energy efficient way is currently an expensive and inefficient process. Recently, low-cost transition metal-carbides (TMCs) are proven to exhibit similar electronic structure similarities to Platinum-Group-Metal (PGM) catalysts and hence can be good substitutes for some important reduction reactions. In this work, we test graphenesupported WC (Tungsten Carbide) nanocluster as an electrocatalyst for the CO2 reduction reaction. Specifically, we perform DFT studies to understand various possible reaction mechanisms and determine the lowest thermodynamic energy landscape of CO2 reduction to various products such as CO, HCOOH, CH3OH, and CH4. This in-depth study of reaction energetics could lead to improvements and develop more efficient electrocatalysts for CO2 reduction.<br></div>

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Predicting the Effect of Dopants on CO2 Adsorption in Transition Metal Carbides: Case Study on TiC (001)

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c03893 ◽

2020 ◽

Vol 124 (29) ◽

pp. 15969-15976 ◽

Cited By ~ 1

Author(s):

Martí López ◽

Francesc Viñes ◽

Michael Nolan ◽

Francesc Illas

Keyword(s):

Transition Metal ◽

Co2 Adsorption ◽

Metal Carbides ◽

Transition Metal Carbides

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Modeling metallurgical responses of coal Tri-Flo separators by a novel BNN: a “Conscious-Lab” development

International Journal of Coal Science & Technology ◽

10.1007/s40789-021-00423-7 ◽

2021 ◽

Author(s):

Mehdi Alidokht ◽

Samaneh Yazdani ◽

Esmaeil Hadavandi ◽

Saeed Chehreh Chelgani

Keyword(s):

Laboratory Experiments ◽

Scaling Up ◽

Dense Medium ◽

Support Vector ◽

Coal Processing ◽

Separation Device ◽

Modeling Methods ◽

Machine Learning Methods ◽

Coal Washery ◽

First Time

AbstractTri-flo cyclone, as a dense-medium separation device, is one of the most typical environmentally friendly industrial techniques in the coal washery plants. Surprisingly, no detailed investigation has been conducted to explore the effectiveness of tri-flo cyclone operating parameters on their representative metallurgical responses (yield and recovery). To fill this gap, this work for the first time in the coal processing sector is going to introduce a type of advanced intelligent method (boosted-neural network “BNN”) which is able to linearly and nonlinearly assess multivariable correlations among all variables, rank them based on their effectiveness and model their produced responses. These assessments and modeling were considered a new concept called “Conscious Laboratory (CL)”. CL can markedly decrease the number of laboratory experiments, reduce cost, save time, remove scaling up risks, expand maintaining processes, and significantly improve our knowledge about the modeled system. In this study, a robust monitoring database from the Tabas coal plant was prepared to cover various conditions for building a CL for coal tri-flo separators. Well-known machine learning methods, random forest, and support vector regression were developed to validate BNN outcomes. The comparisons indicated the accuracy and strength of BNN over the examined traditional modeling methods. In a sentence, generating a novel BNN within the CL concept can apply in various energy and coal processing areas, fill gaps in our knowledge about possible interactions, and open a new window for plants' fully automotive process.

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Oxidation behavior of non-stoichiometric (Zr,Hf,Ti)Cx carbide solid solution powders in air

Journal of Advanced Ceramics ◽

10.1007/s40145-021-0469-y ◽

2021 ◽

Author(s):

Huilin Lun ◽

Yi Zeng ◽

Xiang Xiong ◽

Ziming Ye ◽

Zhongwei Zhang ◽

...

Keyword(s):

Solid Solution ◽

Oxidation Resistance ◽

Oxidation Behavior ◽

Group Iv ◽

Hypersonic Vehicles ◽

Metal Carbides ◽

Initial Oxidation ◽

Plasma Sintering ◽

Spark Plasma ◽

Kinetics Of

AbstractMulti-component solid solutions with non-stoichiometric compositions are characteristics of ultra-high temperature carbides as promising materials for hypersonic vehicles. However, for group IV transition-metal carbides, the oxidation behavior of multi-component non-stoichiometric (Zr,Hf,Ti)Cx carbide solid solution has not been clarified yet. The present work fabricated four kinds of (Zr,Hf,Ti)Cx carbide solid solution powders by free-pressureless spark plasma sintering to investigate the oxidation behavior of (Zr,Hf,Ti)Cx in air. The effects of metallic atom composition on oxidation resistance were examined. The results indicate that the oxidation kinetics of (Zr,Hf,Ti)Cx are composition dependent. A high Hf content in (Zr,Hf,Ti)Cx was beneficial to form an amorphous Zr-Hf-Ti-C-O oxycarbide layer as an oxygen barrier to enhance the initial oxidation resistance. Meanwhile, an equiatomic ratio of metallic atoms reduced the growth rate of (Zr,Hf,Ti)O2 oxide, increasing its phase stability at high temperatures, which improved the oxidation activation energy of (Zr, Hf, Ti)Cx.

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