Impact of Coordination Environment for Designing Ru‐Based Alloy Catalysts for Ammonia Decomposition
Abstract
Abstract Alloying is an effective strategy to modulate a metal catalyst's electronic structure and optimize its performance, but developing a fundamental design principle has been challenging due to the geometric and electronic disturbance between the active atom and its microenvironment. We introduce a descriptor, coordination impact, which combines ligand and structural effects to quantify the influence of neighboring atoms on the electronic structure of the adsorption site. Using first‐principles simulations, microkinetic model and experimental data, we thoroughly examine the catalytic performance of RuM alloys for ammonia decomposition using this descriptor. The microenvironment influences the activity of adsorption site by modulating the orbital interaction between the active site and adsorbate. The descriptor follows a volcano‐shaped relationship with reaction rates, consistent with Sabatier principle, and the predicted rates are experimentally validated.
Article Details
Authors (10)
Lu Wei
Likang Lv
State Key Laboratory of Materials Low-Carbon Recycling, College of Materials Science and Engineering
Tong Han
State Key Laboratory of Materials Low-Carbon Recycling, College of Materials Science and Engineering
Peiqi Chu
State Key Laboratory of Materials Low‐Carbon Recycling College of Materials Science and Engineering Beijing University of Technology Beijing China
Yuxi Liu
State Key Laboratory of Materials Low-Carbon Recycling, College of Materials Science and Engineering
Zhenxia Zhao
School of Chemistry and Chemical Engineering, Guangxi Key Laboratory of AI-Driven Zero-Carbon Technologies, Key Laboratory of New Low-carbon Green Chemical Technology Education Department of Guangxi Zhuang Autonomous Region
Hongxing Dai
State Key Laboratory of Materials Low-Carbon Recycling, College of Materials Science and Engineering
Suping Cui
State Key Laboratory of Materials Low‐Carbon Recycling College of Materials Science and Engineering Beijing University of Technology Beijing China
Yaoyao Zhao
College of Chemistry and Life Science Beijing University of Technology Beijing China
Jiguang Deng
State Key Laboratory of Materials Low-Carbon Recycling, College of Materials Science and Engineering