Microkinetic Modeling with Intermediate Density Effects Identify the Key Factors in Selective Acetylene Hydrogenation on PdAg(111) DOI
Jiayuan Li, Zihao Yao,

Jinyan Zhao

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 12, 2024

Selective acetylene hydrogenation, a crucial industrial reaction, has been extensively studied for decades yet continues to present unresolved challenges. This work presents comprehensive microkinetic model, derived from density functional theory calculations, aimed at providing detailed understanding of the key impact hydrogenation on PdAg(111) surface. with intermediate density(coverage) effects kinetic simulation, which considers both self-and cross-interactions among adsorbates and influence transition states each elementary step, is contrasted nonintermediate calculation energies determined low density. Kinetic results reveal that CH2CH3 in formation ethane generated via CHCH2* + H* → CHCH3* * CH2CH3* rather than CH2CH2*. We demonstrate effect model yields turnover frequency (TOF) roughly 28 orders magnitude greater TOF obtained model. The outcomes, including activity selectivity, align satisfactorily experimental. Extensive analyses have performed, revealing introduction Ag makes rate controlling step reaction shift hydrogen dissociation.

Language: Английский

Decomposition Reaction Mechanism of Ammonium Perchlorate on N-Doped Graphene Surfaces: A Density Functional Theory Study DOI Creative Commons

Zihang Zhao,

Chi Zhang,

Xiaogang Mu

et al.

Molecules, Journal Year: 2025, Volume and Issue: 30(4), P. 837 - 837

Published: Feb. 11, 2025

The detailed decomposition pathway of ammonium perchlorate (AP) is important for the design solid propellants containing AP. In this paper, possible reactions AP upon nitrogen-doped graphene (N-Gr) as a catalyst are investigated via density functional theory. reaction pathways HClO4 and NH3 on N-Gr surface explored. path molecule → ClO3- ClO2- ClO- Cl-. rate-determining step process Cl-O bond-breaking anions, activation energy 0.849 eV. oxidation promotes both NH3. OH groups produced during can promote adsorption This work provides new insights into at molecular level.

Language: Английский

Citations

1
Molecular dynamics study on the effect of pressure on the combustion of NEPE propellant DOI
Zhengcheng Wen,

Mingrui Chang,

He‐Ping Li

et al.

Combustion Theory and Modelling, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 14

Published: Jan. 15, 2025

The impact of pressure on the combustion micro-processes NEPE propellant was studied through employing molecular dynamics simulation. A rational core–shell nanoparticle model (Al/Al2O3/NEPE) established and simulated, we found system temperature increased with rising pressure. Furthermore, heightened results in an advanced generation yield final products such as N2 H2O, alongside accelerated production disappearance intermediate molecules. For instance, from 3 to 16 MPa, increases 30 75. Through in-depth analysis, rapid increase reaction rate can be attributed promotion key exothermic reactions by elevated Specifically, (NO + NH2 = H2O OH HNO NO) release a total heat approximately 850 KJ/mol at 3000 K, leading temperature. This study holds significant promise informing regulation performance propellant.

Language: Английский

Citations

0
Efficiently Constructed Core‐Shelled Structured AP‐Based Composites with Excellent Balance of High Energy Release and Low Sensitivity DOI Open Access
Jiahao Yu,

Yong Kou,

Hongbing Lei

et al.

Small, Journal Year: 2025, Volume and Issue: unknown

Published: March 27, 2025

Abstract Ammonium perchlorate (AP) plays an important role in solid propellants because of its high specific impulse, energy density and low cost. However, the excellent performance cannot conceal many shortcomings AP, problems non‐concentrated exothermic, sensitivity hygroscopicity still seriously impede application propellants. In this study, solvent evaporation method is used to directionally modify order cupric oxide (CuO) fluororubber (F 2603 ) shell layers so as obtain AP‐based composites with different core‐shell structures. The interlayer binding energies structures are explored by theoretical calculations, it demonstrated that have stability. addition, CuO valence‐band holes not only reduces peak temperature decomposition AP (440.4 354.5 °C), but also enhances combustion properties undergoing thermite reaction Al. Furthermore, hydrophobicity barrier F greatly strengthened mechanical reduced their sensitivity. summary, core‐shelled prepared strategy possessed 5‐in‐1 properties, which provided a new idea for targeted modulation energetic materials.

Language: Английский

Citations

0
Revealing the mechanism of MgO inhibiting the combustion of modified double-base propellants DOI
Chao Zhang, Xiaohong Zhang, Shuangyan Wu

et al.

Fuel, Journal Year: 2024, Volume and Issue: 381, P. 133632 - 133632

Published: Nov. 7, 2024

Language: Английский

Citations

1
Comprehensive revelation of the influence mechanism for the thermal decomposition of ammonium perchlorate by ammonium oxalate DOI

Ronghuan Yang,

Yong Kou,

Wei Jiao

et al.

International Communications in Heat and Mass Transfer, Journal Year: 2024, Volume and Issue: 160, P. 108358 - 108358

Published: Nov. 21, 2024

Language: Английский

Citations

1
Research Progress of Burning Rate Inhibitors in Solid Heterogeneous Propellants DOI
Hongyu Hu, Dingning Chen, Haojie Yu

et al.

Propellants Explosives Pyrotechnics, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 19, 2024

Abstract The advancement of solid rocket technology has increased demand for high‐performing propellants, particularly in the aerospace industry. Solid propellants are an essential component engines, and their stable combustion adjustable burning rate throughout a wide pressure range significantly affect performance motors. modifiers include catalysts inhibitors. motors different purposes require with rates. Using that burn at slower is beneficial smooth release propellant energy, reducing loss energy process high improving endurance time missile engines. Therefore, it necessary to decrease propellant. This article summarizes development inhibitors (BRIs) analyzes mechanisms behaviors BRIs, including amide‐based compounds, metal salts, cationic surfactants, propellants.

Language: Английский

Citations

0
Microkinetic Modeling with Intermediate Density Effects Identify the Key Factors in Selective Acetylene Hydrogenation on PdAg(111) DOI
Jiayuan Li, Zihao Yao,

Jinyan Zhao

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 12, 2024

Selective acetylene hydrogenation, a crucial industrial reaction, has been extensively studied for decades yet continues to present unresolved challenges. This work presents comprehensive microkinetic model, derived from density functional theory calculations, aimed at providing detailed understanding of the key impact hydrogenation on PdAg(111) surface. with intermediate density(coverage) effects kinetic simulation, which considers both self-and cross-interactions among adsorbates and influence transition states each elementary step, is contrasted nonintermediate calculation energies determined low density. Kinetic results reveal that CH2CH3 in formation ethane generated via CHCH2* + H* → CHCH3* * CH2CH3* rather than CH2CH2*. We demonstrate effect model yields turnover frequency (TOF) roughly 28 orders magnitude greater TOF obtained model. The outcomes, including activity selectivity, align satisfactorily experimental. Extensive analyses have performed, revealing introduction Ag makes rate controlling step reaction shift hydrogen dissociation.

Language: Английский

Citations

0