A new steady-state kinetic model of ammonia decomposition is presented and analyzed regarding the electronic properties of metal catalysts. The model is based on the classical Temkin-Ertl mechanism and modified in accordance with Wolkenstein electronic theory by implementing participation of free electrons of the catalyst to change the chemical nature of adsorbed species. Wolkenstein original theory only applied to semiconductors but by including the d-band model, the electronic theory can be extended to metals. For both simplified and full reaction mechanisms, including electronic steps, we present a steady-state rate equation where the dependence on the Fermi level of the metal creates a volcano-shaped dependence. According to the kinetic model, an increasing Fermi level of the catalyst, that approaching the antibonding state with adsorbed nitrogen molecules, will increase the fraction of neutral nitrogen molecules and enhance their the desorption. Concurrently, strong chemisorption of ammonia molecules proceeds easily through participation of additional free catalyst electrons in the adsorbate bond. As a result, the reaction rate is enhanced and reaches its maximum value. A further increasing Fermi level of the catalyst that approaches the antibonding state with ammonia molecules will result in a smaller fraction of negatively charged ammonia molecules and less dehydrogenation. Concurrently, the desorption of neutral nitrogen molecules occurs without impairment. As a result, the reaction rate decreases. The detailed kinetic model is compared to recent experimental measurements of ammonia decomposition on iron, cobalt and CoFe bimetallic catalysts.
Poisoning mechanism of ammonia on proton transport and ionomer structure in cathode catalyst layer of PEM fuel cells
State Key Laboratory of Engines, Tianjin University（天津大学内燃机燃烧学国家重点实验室）；National Industry-Education Platform of Energy Storage, Tianjin University（天津大学储能产教融合平台）
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration
Shanghai Institute of Applied Physics, Chinese Academy of Sciences（中国科学院上海应用物理研究所）；Shanghai Advanced Research Institute, Chinese Academy of Sciences（中国科学院上海高等研究院）；Titan Holdings（泰坦控股）；University of Chinese Academy of Sciences（中国科学院大学）
The Key Steps and Distinct Performance Trends of Pyrrolic vs. Pyridinic M-N-C Catalysts in Electrocatalytic Nitrate Reduction
Advanced Institute for Materials Research (WPI-AIMR), Tohoku University（东北大学物质材料研究创新世界首脑研究所）；School of Chemical and Biomolecular Engineering, The University of Sydney（悉尼大学化学与生物分子工程学院）；State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences（中国科学院长春应用化学研究所稀土资源利用国家重点实验室）；School of Applied Chemistry and Engineering, University of Science and Technology of China（中国科学技术大学应用化学与工程学院）
Exceptional Alkaline Methanol Electrooxidation on Bi-modified Pt3M Intermetallics: Kinetic Origins and an OH Binding Energy Descriptor
South China University of Technology（华南理工大学）；The University of Tokyo（东京大学）；Wuhan University（武汉大学）；City University of Hong Kong（香港城市大学）；Songshan Lake Materials Laboratory（松山湖材料实验室）
Effects of Hydrogen Transport on the Kinetic Regimes of 4-Nitrophenol Reduction by Sodium Borohydride
Helmholtz-Institute Erlangen-Nürnberg for Renewable Energy (IET-2), Forschungszentrum Jülich（亥姆霍兹埃尔朗根-纽伦堡可再生能源研究所（IET-2），于利希研究中心）；Department of Chemistry and Pharmacy, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)（菲德烈希·亚历山大·埃尔朗根-纽伦堡大学化学与药学院）；Department of Chemical and Biological Engineering and Department of Physics, Friedrich-Alexander-Universität Erlangen-Nürnberg（菲德烈希·亚历山大·埃尔朗根-纽伦堡大学化学与生物工程系及物理系）；Fraunhofer-Institute for Silicate Research ISC（弗劳恩霍夫硅酸盐研究所）
Why Do Weak-Binding M-N-C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?
Advanced Institute for Materials Research (WPI-AIMR), Tohoku University（东北大学先进材料研究所）；School of Chemical and Biomolecular Engineering, The University of Sydney（悉尼大学化学与生物分子工程学院）；State Key Laboratory of Mechanical System and Vibration, Shanghai Jiao Tong University（上海交通大学机械系统振动国家重点实验室）
Opposite effects of the rotational and translational energy on the rates of ion-molecule reactions near $0\,\text{K}$: the $\text{D}_2^++\text{NH}_3$ and $\text{D}_2^++\text{ND}_3$ reactions
Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics
MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Physics, Nanjing University of Science and Technology（南京理工大学应用物理学院）
Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses
Pacific Northwest National Laboratory（西北太平洋国家实验室）；Indian Institute of Technology, Bombay（印度理工学院孟买分校）；Oregon State University（俄勒冈州立大学）；Technical University of Munich（慕尼黑工业大学）
