Chemical looping-based energy transformation via lattice oxygen modulated selective oxidation

Progress in Energy and Combustion Science, Journal Year: 2023, Volume and Issue: 96, P. 101045 - 101045

Published: Feb. 10, 2023

Language: Английский

---

Quantitatively Determining Surface–Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning

Journal of the American Chemical Society, Journal Year: 2022, Volume and Issue: 144(35), P. 16069 - 16076

Published: Aug. 24, 2022

Learning microscopic properties of a material from its macroscopic measurables is grand and challenging goal in physical science. Conventional wisdom to first identify structures exploiting characterization tools, such as spectroscopy, then infer interest, often with assistance theory simulations. This indirect approach has limitations due the accumulation errors retrieving spectral signals lack quantitative structure–property relationship. A new pathway directly highly desirable, it would offer valuable guidance toward materials evaluation design via spectroscopic measurements. Herein, we exploit machine-learned vibrational spectroscopy establish spectrum–property relationships. Key interaction substrate–adsorbate systems, including adsorption energy charge transfer, are quantitatively determined Infrared Raman adsorbates. The relationships presented mathematical formulas, which physically interpretable therefore transferrable series metal/alloy surfaces. demonstrated ability determination hard-to-measure using will significantly broaden applicability conventional techniques for high throughput screening under operando conditions.

Language: Английский

---

Micro-structure change and crystal-structure modulated of oxygen carriers for chemical looping: Controlling local chemical environment of lattice oxygen

Fuel, Journal Year: 2024, Volume and Issue: 364, P. 131087 - 131087

Published: Feb. 1, 2024

Language: Английский

---

Halite-structured (MgCoNiMnFe)O high entropy oxide (HEO) for chemical looping dry reforming of methane

Applied Catalysis B Environment and Energy, Journal Year: 2024, Volume and Issue: 355, P. 124191 - 124191

Published: May 11, 2024

Language: Английский

---

Targeted Chemical Looping Materials Discovery by an Inverse Design

Advanced Intelligent Systems, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 26, 2025

Chemical looping with oxygen uncoupling (CLOU) materials is actively sought for combustion of carbonaceous to achieve complete conversion and capture carbon dioxide. These may play a vital role in reducing atmospheric via negative output. However, there no one‐size‐fits‐all approach as different operating conditions feedstocks require CLOU materials. As result, the exploration discovery high‐performance can be slow process. To address this challenge, high‐throughput inverse machine learning workflow that identifies optimum from perovskite oxides given set targets developed—temperature Gibbs free energy formation. The model trained on density functional theory calculations inverts design process using genetic algorithm produce realistic substituted SrFeO 3‐δ compositions Using model, it able identify several interesting new families materials: Sr 1‐ x A Fe y B O (e.g., = Ca or K; Mg, Bi, Mn, Ni, Co, Cu, Zn). have shown promising properties, some them even outperform benchmark material terms release kinetics under relevant conditions.

Language: Английский

---

Carbon dioxide splitting and hydrogen production using a chemical looping concept: A review

Journal of CO2 Utilization, Journal Year: 2022, Volume and Issue: 63, P. 102139 - 102139

Published: July 19, 2022

Language: Английский

---

Ce_xZr_1–xO₂-Supported CrO_x Catalysts for CO₂-Assisted Oxidative Dehydrogenation of Propane─Probing the Active Sites and Strategies for Enhanced Stability

ACS Catalysis, Journal Year: 2022, Volume and Issue: 13(1), P. 213 - 223

Published: Dec. 13, 2022

CO2-assisted oxidative dehydrogenation of propane (CO2-ODH) represents an attractive approach for propylene production and CO2 utilization. As a soft oxidant, can minimize overoxidation the hydrocarbons to enhance selectivity while increasing equilibrium yield. However, major challenge CO2-ODH is rapid deactivation catalysts. The current study focuses on designing CexZr1–xO2-mixed oxide-supported CrOx catalysts with enhanced product catalyst stability. By doping 0–30% Ce in CexZr1–xO2 mixed oxide support, conversion 53–79% was achieved at 600 °C, up 82%. Compared pure ZrO2-supported (i.e., 5 wt %Cr/ZrO2), 20–30 %Ce doped %Cr/Ce0.2Zr0.8O2 %Cr/Ce0.3Zr0.7O2) inhibited formation CH4 ethylene improved from 57 77–82%. Detailed characterizations 5%Cr/Ce0.2Zr0.8O2 density functional theory (DFT) calculations indicated that Cr3+ active species during reaction, reaction follows non-redox pathway. Coke determined be primary reason deactivation, addition ZrO2 support greatly coke resistance, leading superior removal by oxidizing air effective restoring its activity.

Language: Английский

---

Redox catalysts for chemical looping methane conversion

Trends in Chemistry, Journal Year: 2023, Volume and Issue: 5(7), P. 512 - 525

Published: March 25, 2023

Language: Английский

---

Thermodynamic and kinetic considerations of nitrogen carriers for chemical looping ammonia synthesis

Discover Chemical Engineering, Journal Year: 2023, Volume and Issue: 3(1)

Published: Jan. 14, 2023

Abstract Ammonia (NH 3 ) is a promising clean energy carrier, provided that its production driven by renewable rather than fossil fuel-based Haber–Bosch (H–B) process. Chemical looping ammonia synthesis (denoted as CLAS) can intervene in the ubiquitous scaling relations catalytic separately feeding reactants to nitrogen carrier achieve atmospheric operation, which provides an alternative synthetic route H-B The key of CLAS develop efficient N materials with suitable thermodynamic and kinetic properties. Metal nitrides metal imides are two kinds for process, H 2 O commonly used hydrogen sources NH . Here, we first analyze properties reactions various water or produce , fixation on metals hydrides, regeneration from oxides, respectively. calculation results display reduction main group hydroxide, early transition rare earth oxides corresponding metallic state nitridation late nitrides, limiting steps nitride carriers. imides, such lithium imide barium imide, have relatively proper thermodynamics two-step chemical reactions, however, their performance limited hydrogenation reaction. Moreover, thermodynamically unfavorable CLAS, propose potential electrochemical processes run loop, molten salt electrolytic cell solid electrolyte cell. Finally, put forward some strategies, controllable carriers adding catalysts, improve kinetics reactions.

Language: Английский

---

Machine learning-based deoxidizer screening for intensified hydrogen production from steam splitting

Journal of Cleaner Production, Journal Year: 2024, Volume and Issue: 449, P. 141779 - 141779

Published: March 13, 2024

Language: Английский

---