Dataset Information

Modelling the pyrenoid-based CO₂-concentrating mechanism provides insights into its operating principles and a roadmap for its engineering into crops.

ABSTRACT: Many eukaryotic photosynthetic organisms enhance their carbon uptake by supplying concentrated CO₂ to the CO₂-fixing enzyme Rubisco in an organelle called the pyrenoid. Ongoing efforts seek to engineer this pyrenoid-based CO₂-concentrating mechanism (PCCM) into crops to increase yields. Here we develop a computational model for a PCCM on the basis of the postulated mechanism in the green alga Chlamydomonas reinhardtii. Our model recapitulates all Chlamydomonas PCCM-deficient mutant phenotypes and yields general biophysical principles underlying the PCCM. We show that an effective and energetically efficient PCCM requires a physical barrier to reduce pyrenoid CO₂ leakage, as well as proper enzyme localization to reduce futile cycling between CO₂ and HCO₃^-. Importantly, our model demonstrates the feasibility of a purely passive CO₂ uptake strategy at air-level CO₂, while active HCO₃^- uptake proves advantageous at lower CO₂ levels. We propose a four-step engineering path to increase the rate of CO₂ fixation in the plant chloroplast up to threefold at a theoretical cost of only 1.3 ATP per CO₂ fixed, thereby offering a framework to guide the engineering of a PCCM into land plants.

SUBMITTER: Fei C

PROVIDER: S-EPMC9122830 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Publications

Modelling the pyrenoid-based CO2-concentrating mechanism provides insights into its operating principles and a roadmap for its engineering into crops.

Fei Chenyi C Wilson Alexandra T AT Mangan Niall M NM Wingreen Ned S NS Jonikas Martin C MC

Nature plants 20220519 5

Many eukaryotic photosynthetic organisms enhance their carbon uptake by supplying concentrated CO2 to the CO2-fixing enzyme Rubisco in an organelle called the pyrenoid. Ongoing efforts seek to engineer this pyrenoid-based CO2-concentrating mechanism (PCCM) into crops to increase yields. Here we develop a computational model for a PCCM on the basis of the postulated mechanism in the green alga Chlamydomonas reinhardtii. Our model recapitulates all Chlamydomonas PC ...[more]

PMID: 35596080

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Project description:Propane (C3H8) and butane (C4H10) are short straight-chain alkane molecules that are difficult to convert catalytically. Analogous to propane, butane can be dehydrogenated to butenes (also known as butylenes) or butadiene, which are used industrially as raw materials when synthesizing various chemicals (plastics, rubbers, etc.). In this study, we present results of detailed first-principles-based multiscale modelling of butane dehydrogenation, consisting of three size- and time-scales. The reaction is modelled over Cr2O3(0001) chromium oxide, which is commonly used in the industrial setting. A complete 108-step reaction pathway of butane (C4H10) dehydrogenation was studied, yielding 1-butene (CH2CHCH2CH3) and 2-butene (CH3CHCHCH3), 1-butyne (CHCCH2CH3) and 2-butyne (CH3CCCH3), butadiene (CH2CHCHCH2), butenyne (CH2CHCCH), and ultimately butadiyne (CHCCCH). We include cracking and coking reactions (yielding C1, C2, and C3 hydrocarbons) in the model to provide a thorough description of catalyst deactivation as a function of the temperature and time. Density functional theory calculations with the Hubbard U model were used to study the reaction on the atomistic scale, resulting in the complete energetics and first-principles kinetic parameters for the dehydrogenation reaction. They were cast in a kinetic model using mean-field microkinetics and kinetic Monte Carlo simulations. The former was used to obtain gas equilibrium conditions in the steady-state regime, which were fed in the latter to provide accurate surface kinetics. A full reactor simulation was used to account for the macroscopic properties of the catalytic particles: their loading, specific surface area, and density and reactor parameters: size, design, and feed gas flow. With this approach, we obtained first-principles estimates of the catalytic conversion, selectivity to products, and time dependence of the catalyst activity, which can be paralleled to experimental data. We show that 2-butene is the most abundant product of dehydrogenation, with selectivity above 90% and turn-over frequency above 10-3 s-1 at T = 900 K. Butane conversion is below 5% at such low temperature, but rises above 40% at T > 1100 K. Activity starts to drop after ∼6 h because of surface poisoning with carbon. We conclude that the dehydrogenation of butane is a viable alternative to conventional olefin production processes.

Dataset Information

Modelling the pyrenoid-based CO₂-concentrating mechanism provides insights into its operating principles and a roadmap for its engineering into crops.

Publications

Modelling the pyrenoid-based CO<sub>2</sub>-concentrating mechanism provides insights into its operating principles and a roadmap for its engineering into crops.

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