Interconnected Digital Solutions to Accelerate Modeling of the Reaction Kinetics in Catalysis

Author:

Chacko Rinu1ORCID,Gossler Hendrik1ORCID,Angeli Sofia1ORCID,Deutschmann Olaf12ORCID

Affiliation:

1. Institute for Chemical Technology and Polymer Chemistry (ITCP) Karlsruhe Institute of Technology (KIT) Engesserstraße 20 76131 Karlsruhe Germany

2. Institute of Catalysis Research and Technology (IKFT) Karlsruhe Institute of Technology (KIT) Hermann-von-Helmholtz Platz 1 76344 Eggenstein-Leopoldshafen Germany

Abstract

AbstractMicrokinetic modeling is a widely used tool in the domain of heterogeneous catalysis to gain valuable insights about the fundamental surface kinetics, crucial to designing improved catalysts. The development of a microkinetic model is a multi‐step process that demands expertise, a wide variety of experimental techniques, substantial computational resources, and extensive time and effort. In light of these challenges, automation within catalysis research is becoming increasingly important to allow exploration of a broader range of catalytic systems in a shorter timeframe. To this extent, a variety of digital tools and software have been developed to accelerate the development of microkinetic models. This work aims to highlight a selection of these tools that address the various challenges confronting the researchers in this field. These tools address diverse aspects, from the efficient storage of research data that allows easy retrieval and reuse, to the establishment of automated workflows that harness state‐of‐the‐art numerical solvers and algorithms that reduce manual effort. Through the use of automation, these aim to expedite and streamline the development and validation of models for catalytic systems, thereby reducing errors and increasing efficiency.

Publisher

Wiley

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Catalysis

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3