开放式 DAC 2023 数据集与直接空气捕获中吸附剂发现所面临的挑战

IF 12.7 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Anuroop Sriram*, Sihoon Choi, Xiaohan Yu, Logan M. Brabson, Abhishek Das, Zachary Ulissi, Matt Uyttendaele, Andrew J. Medford* and David S. Sholl*, 
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引用次数: 0

摘要

直接空气捕集(DAC)是一项新兴的脱碳技术。探索用于 DAC 的金属有机框架(MOFs)需要涵盖大量存在潮湿二氧化碳的材料。我们展示了一个数据集,其中包含对数千种含有 CO2 和/或 H2O 的 MOFs 进行的 3800 多万次量子化学计算,使机器学习模型能够加快用于 DAC 的 MOFs 的开发。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture

The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture

Direct air capture (DAC) is an emerging technology to aid decarbonization. Exploring metal−organic frameworks (MOFs) for DAC needs to encompass vast numbers of materials in the presence of humid CO2. We present a data set with over 38 million quantum chemistry calculations on thousands of MOFs containing CO2 and/or H2O, enabling machine learning models to accelerate development of MOFs for DAC.

Direct air capture (DAC) of CO2 with porous adsorbents such as metal−organic frameworks (MOFs) has the potential to aid large-scale decarbonization. Previous screening of MOFs for DAC relied on empirical force fields and ignored adsorbed H2O and MOF deformation. We performed quantum chemistry calculations overcoming these restrictions for thousands of MOFs. The resulting data enable efficient descriptions using machine learning.

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来源期刊
ACS Central Science
ACS Central Science Chemical Engineering-General Chemical Engineering
CiteScore
25.50
自引率
0.50%
发文量
194
审稿时长
10 weeks
期刊介绍: ACS Central Science publishes significant primary reports on research in chemistry and allied fields where chemical approaches are pivotal. As the first fully open-access journal by the American Chemical Society, it covers compelling and important contributions to the broad chemistry and scientific community. "Central science," a term popularized nearly 40 years ago, emphasizes chemistry's central role in connecting physical and life sciences, and fundamental sciences with applied disciplines like medicine and engineering. The journal focuses on exceptional quality articles, addressing advances in fundamental chemistry and interdisciplinary research.
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