Prediction of Combined Sorbent and Catalyst Materials for SE-SMR, Using QSPR and Multitask Learning

Paula Nkulikiyinka; Stuart T Wagland; Vasilije Manovic; Peter T Clough

doi:10.1021/acs.iecr.2c00971

Prediction of Combined Sorbent and Catalyst Materials for SE-SMR, Using QSPR and Multitask Learning

Ind Eng Chem Res. 2022 Jul 6;61(26):9218-9233. doi: 10.1021/acs.iecr.2c00971. Epub 2022 Jun 23.

Authors

Paula Nkulikiyinka¹, Stuart T Wagland¹, Vasilije Manovic¹, Peter T Clough¹

Affiliation

¹ Energy and Power Theme, School of Water, Energy and Environment, Cranfield University, Cranfield, Bedfordshire MK43 0AL, U.K.

Abstract

The process of sorption enhanced steam methane reforming (SE-SMR) is an emerging technology for the production of low carbon hydrogen. The development of a suitable catalytic material, as well as a CO₂ adsorbent with high capture capacity, has slowed the upscaling of this process to date. In this study, to aid the development of a combined sorbent catalyst material (CSCM) for SE-SMR, a novel approach involving quantitative structure-property relationship analysis (QSPR) has been proposed. Through data-mining, two databases have been developed for the prediction of the last cycle capacity (g_CO₂ /g_sorbent) and methane conversion (%). Multitask learning (MTL) was applied for the prediction of CSCM properties. Patterns in the data of this study have also yielded further insights; colored scatter plots were able to show certain patterns in the input data, as well as suggestions on how to develop an optimal material. With the results from the actual vs predicted plots collated, raw materials and synthesis conditions were proposed that could lead to the development of a CSCM that has good performance with respect to both the last cycle capacity and the methane conversion.