Search

• Microkinetic analysis is used to screen perovskites for methane partial oxidation. • The catalytic activity varies in the order LaMnO 3 > LaFeO 3 > LaCoO 3 ≈ LaCrO 3. • Bulk oxygen vacancy formation energy is identified as a single descriptor. • 667 combinations of A- and B-cations have been screened in terms of stability. • SrRuO 3 , SmRhO 3 , LaIrO 3 , NdRhO 3 , and BaOsO 3 are identified as catalyst candidates. DFT calculations and descriptor-based microkinetic analysis have been performed to screen ABO 3 perovskite catalysts for methane partial oxidation. The scaling relations indicate the adsorption energies of H@O and CH 3 @B have the capability of representing the energetics of methane oxidation, and bulk oxygen vacancy formation energy is identified to be a better single descriptor of the kinetics. The resultant volcano-shaped plot shows the catalytic activity varies in the order LaMnO 3 > LaFeO 3 > LaCoO 3 ≈ LaCrO 3 , which agrees with the experimental findings and thus validates our theoretical predications. By screening 667 combinations of A- and B-cations based on electron neutrality, structural tolerance factors, and experimental verification, 77 ABO 3 have been identified to be stable. Of them, SrRuO 3 , SmRhO 3 , LaIrO 3 , NdRhO 3 , and BaOsO 3 are located at the summit of the volcano, which also exhibit satisfactory CO selectivity and enhanced carbon resistance compared to LaFeO 3 , and may act as the oxygen carrier candidates. [ABSTRACT FROM AUTHOR]

• A assessment framework of methanol production integrated with a hybrid hydrogen strategy is established. • To comprehensively utilize hydrogen, "balance points" are proposed and defined. • The detailed techno-economic-environment performance are calculated. • The novel hybrid hydrogen supply strategy shows superior performance. A techno-economic-environment assessment framework of methanol production from coal integrated with a hybrid hydrogen supply strategy is established, gathering an insightful perspective of its broad sustainability and providing an effectually hybrid green, blue, and gray hydrogen supply plan to evaluate its performance. Process simulation and life-cycle analysis indicate that coal to methanol integrated with reverse water gas shift using coal to hydrogen (CTM-RWGS-CTH) and CTM-RWGS with water electrolysis using wind energy process show relatively independent excellent technical and environmental performance, respectively. To comprehensively utilize hydrogen energy to realize process integration and intensification, "balance points" are proposed and defined. Moreover, eleven possible hybrid hydrogen supply modes are developed and analyzed. Results show that the quaternary H 2 supply strategy exhibits enormous economic advantages, 0.051 $/kg methanol. The "balance point" in the quaternary H 2 supply strategy is CTM-RWGS-CTH 13%, CTM-RWGS H 2 from CTH without carbon capture, utilization and storage 37%, CTM-RWGS H 2 from byproduct gas to hydrogen 16%, and CTM-RWGS H 2 from water electrolysis using wind energy process 34%. Our hybrid hydrogen supply strategy embraces the full potential role of emerging CTM-RWGS processes to achieve low-carbon consumption and cleaner production, which should prevail over purely unitary hydrogen resources. [ABSTRACT FROM AUTHOR]

Cr(VI) contamination is widely recognized as one of the major environmental hazards. To address the problem of remediation of soil Cr(VI) contamination and utilization of waste peanut shells, this study comprehensively investigated the effects of peanut shell-derived biochar loaded with root exudates of hyperaccumulator Leersia hexandra Swartz on Cr(VI) reduction and microbial community succession in soil. This study confirmed that root exudate-loaded peanut shell biochar reduced soil pH while simultaneously increasing DOC, sulfide, and Fe(II) concentrations, thereby facilitating the reduction of Cr(VI), achieving a reduction efficiency of 81.8%. Based on XPS and SEM elemental mapping analyses, Cr(VI) reduction occurred concurrently with the Fe and S redox cycles. Furthermore, the microbial diversity, abundance of the functional genera (Geobacter , Arthrobacter , and Desulfococcus) and the metabolic functions associated with Cr(VI) reduction were enhanced by root exudate-loaded biochar. Root exudate-loaded biochar can promote both direct Cr(VI) reduction mediated by the Cr(VI)-reducing bacteria Arthrobacter , and indirect Cr(VI) reduction through Cr/S/Fe co-transformation mediated by the sulfate-reducing bacteria Desulfococcus and Fe(III)-reducing bacteria Geobacter. This study demonstrates the effectiveness of peanut shell biochar loaded with root exudates of hyperaccumulator Leersia hexandra Swartz to promote soil Cr(VI) reduction, reveals the mechanism how root exudate-loaded biochar shapes functional microbial communities to facilitate Cr(VI) reduction, and proposes a viable strategy for Cr(VI) remediation and utilization of peanut shell. [Display omitted] • Peanut shell biochar loaded with root exudates of L. hexandra facilitated Cr(VI) reduction. • Root exudate-loaded biochar enhanced Cr(VI) reduction by shaping microbial communities. • Cr(VI) reduction occurred concurrently with Fe and S redox cycles. • Root exudate-loaded biochar promoted indirect Cr(VI) reduction through Cr/S/Fe co-transformation. • Geobacter , Arthrobacter , and Desulfococcus are involved in Cr(VI) reduction. [ABSTRACT FROM AUTHOR]