Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface-Reference-Cited by-同舟云学术

Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

Published:2019 Issue:21 Volume:21 Page:11444-11454
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fuller Jon¹²³^ORCID,Fortunelli Alessandro⁴⁵⁶³⁷^ORCID,Goddard III William A.⁴⁵⁶³^ORCID,An Qi¹²³^ORCID

Affiliation:

1. Department of Chemical and Materials Engineering

2. University of Nevada – Reno

3. USA

4. Materials and Procs Simulation Center (MSC)

5. California Institute of Technology

6. Pasadena

7. CNR-ICCOM

Abstract

To provide guidelines to accelerate the Haber–Bosch (HB) process for synthesis of ammonia from hydrogen and nitrogen, we used Quantum Mechanics (QM) to determine the reaction mechanism and free energy reaction barriers under experimental reaction conditions (400 °C and 20 atm) for all 10 important surface reactions on the Fe(211)R surface.

Funder

Office of Energy Efficiency and Renewable Energy

Consiglio Nazionale delle Ricerche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP01611B

Reference46 articles.

1. U.S. Geological Survey. Mineral commodity summaries 2018. Mineral Commodity Summaries , 2018

2. Catalytic Synthesis of Ammonia—A “Never-Ending Story”?

3. Iron single crystals as ammonia synthesis catalysts: Effect of surface structure on catalyst activity

4. Primary steps in catalytic synthesis of ammonia

Cited by 32 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes;Journal of Chemical Theory and Computation;2024-08-30

2. Enabling high throughput deep reinforcement learning with first principles to investigate catalytic reaction mechanisms;Nature Communications;2024-07-25

3. Learning-based Model Predictive Control of an Ammonia Synthesis Reactor;2024 American Control Conference (ACC);2024-07-10

4. Learning-Based Model Reduction and Predictive Control of an Ammonia Synthesis Process;Industrial & Engineering Chemistry Research;2024-06-03

5. A Comparison of the Mechanisms and Activation Barriers for Ammonia Synthesis on Metal Nitrides (Ta3N5, Mn6N5, Fe3Mo3N, Co3Mo3N);Crystals;2024-04-23