The CatMath: an online predictive platform for thermal + electrocatalysis  

作　　者：Heng Liu Hao Zheng Zhenhe Jia Binghui Zhou Yan Liu Xuelu Chen Yajun Feng Li Wei Weijie Yang Hao Li 

机构地区：[1]Advanced Institute for Materials Research(WPI-AIMR),Tohoku University,Sendai 980-8577,Japan [2]Department of Power Engineering,School of Energy,Power and Mechanical Engineering,North China Electric Power University,Baoding 071003,China [3]School of Chemical and Biomolecule Engineering,The University of Sydney,Sydney NSW 2006,Australia

出　　处：《Frontiers of Chemical Science and Engineering》2023年第12期2156-2160,共5页化学科学与工程前沿（英文版）

基　　金：funded by JSPS KAKENHI(Grant No.JP23K13703).

摘　　要：The catalytic volcano activity models are the quantified and visualized tools of the Sabatier principle for heterogeneous catalysis, which can depict the intrinsic activity optima and trends of a catalytic reaction as a function of the reaction descriptors, i.e., the bonding strengths of key reaction species. These models can be derived by microkinetic modeling and/or free energy changes in combination with the scaling relations among the reaction intermediates. Herein, we introduce the CatMath—an online platform for generating a variety of common and industrially important thermal + electrocatalysis. With the CatMath, users can request the volcano models for available reactions and analyze their materials of interests as potential catalysts. Besides, the CatMath provides the function of the online generation of Surface Pourbaix Diagram for surface state analysis under electrocatalytic conditions, which is an essential step before analyzing the activity of an electrocatalytic surface. All the model generation and analysis processes are realized by cloud computing via a user-friendly interface.

关 键 词：CatMath catalysis volcano activity plots Surface Pourbaix Diagrams online platform 

分 类 号：O64[理学—物理化学]