EES catalysisPub Date : 2024-12-18DOI: 10.1039/D4EY90027H
Shi-Zhang Qiao
{"title":"EES Catalysis: embracing energy and environmental catalysis","authors":"Shi-Zhang Qiao","doi":"10.1039/D4EY90027H","DOIUrl":"https://doi.org/10.1039/D4EY90027H","url":null,"abstract":"<p >Welcome to the first issue of <em>EES Catalysis</em> in 2025! As we enter this new year, we reflect on the remarkable journey since our launch in 2023. With a strong year in 2024, <em>EES Catalysis</em> has grown into a dynamic platform for groundbreaking research and a thriving community dedicated to advancing energy and environmental catalysis. In this Editorial, we are excited to highlight recent achievements and share our vision for the promising future of <em>EES Catalysis</em>.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 8-9"},"PeriodicalIF":0.0,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey90027h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Selective electroreduction of CO2 to formate by a heterogenized Ir complex using H2O as an electron/hydrogen source†","authors":"Jieun Jung, Keun Woo Lee, Naonari Sakamoto, Selvam Kaliyamoorthy, Taku Wakabayashi, Kenji Kamada, Keita Sekizawa, Shunsuke Sato, Tomiko M. Suzuki, Takeshi Morikawa and Susumu Saito","doi":"10.1039/D4EY00261J","DOIUrl":"https://doi.org/10.1039/D4EY00261J","url":null,"abstract":"<p >A newly synthesized tetradentate PNNP-coordinated iridium (Ir) complex, Mes-IrPPh2, immobilized on a carbon material, was found to be a superior catalyst for CO<small><sub>2</sub></small> electrochemical reduction reaction (CO<small><sub>2</sub></small>ERR) to give formate, (HCOO<small><sup>−</sup></small>), allowing an operation near the theoretical potential (−0.18 V <em>vs.</em> RHE, pH = 7.3) in water. The combined [Mes-IrPPh2] electrode furnished HCOO<small><sup>−</sup></small> with a current density of greater than 2.2 to 7.7 mA cm<small><sup>−2</sup></small> over −0.27 to −0.47 V <em>vs.</em> RHE, providing faradaic efficiencies (FE) of >90%. The outstanding robustness of the electrode attained continuous production of HCOO<small><sup>−</sup></small> up to 12.5 mmol with 2.86 μmol of Mes-IrPPh2 at −0.27 V <em>vs.</em> RHE over 168 h. Furthermore, solar-driven electrochemical CO<small><sub>2</sub></small> reduction to HCOO<small><sup>−</sup></small> was also carried out in water with a Ni/Fe–Ni foam anode as a water oxidation catalyst and a silicon photovoltaic cell to achieve a solar-to-formate conversion efficiency (<em>η</em><small><sub>STF</sub></small>) of 13.7%.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 2","pages":" 254-258"},"PeriodicalIF":0.0,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00261j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
EES catalysisPub Date : 2024-12-03DOI: 10.1039/D4EY00145A
Ping Niu, Haoqing Zhang, Jian Zeng, Tianjian Hu, Meixue Zhang, Chengyao Xie, Boyin Zhai, Jérémy Odent, Shulan Wang and Li Li
{"title":"Carbon incorporated isotype heterojunction of poly(heptazine imide) for efficient visible light photocatalytic hydrogen evolution†","authors":"Ping Niu, Haoqing Zhang, Jian Zeng, Tianjian Hu, Meixue Zhang, Chengyao Xie, Boyin Zhai, Jérémy Odent, Shulan Wang and Li Li","doi":"10.1039/D4EY00145A","DOIUrl":"https://doi.org/10.1039/D4EY00145A","url":null,"abstract":"<p >Clean hydrogen production using renewable solar energy is an important aspect in the development of a sustainable society. The premise of developing highly efficient photocatalysts for hydrogen production relies on achieving smooth charge carrier kinetics with efficient visible light absorption. Constructing isotype heterojunctions with structural or compositional similarity can enhance charge carrier separation at the interface, leading to improved utilization of light energy. However, this approach is often constrained by the availability as well as intrinsic properties of monomers. Herein, carbon facilitated <em>in situ</em> fabrication of an isotype heterojunction based on a poly(heptazine imide) (PHI) structure with high crystallinity and extended π-conjugation was proposed by calcinating carbon-modified melon in the “semi-liquid” NaCl/KCl salt. The heterojunction effect induced by the visible light responsive Na–PHI and K–PHI, as well as the strong charge coupling between heptazine and carbon ring in the covalent interface forms multi-directional built-in electric field and effectively promotes the separation of charge carriers. Together with the visible light absorption extension by simultaneous carbon ring decoration, C@Na–PHI/K–PHI shows superior photocatalytic hydrogen evolution activities under visible light irradiation and the apparent quantum efficiencies reach 29.3% and 3% under 420 and 550 nm, respectively. This study pioneers the idea and provides a useful reference for the design of PHI isotype heterojunctions for the effective utilization of solar energy.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 119-127"},"PeriodicalIF":0.0,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00145a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Unidirectional bubble transportation on slippery micro-cone array electrodes enables spontaneous 99.99% gas separation in membrane-less water electrolysis†","authors":"Linfeng Yu, Yingze Yang, Pengpeng Xie, Qingzhen Xu, Anuj Kumar, Liang Luo, Hui Li, Haijun Xu, Haohong Duan and Xiaoming Sun","doi":"10.1039/D4EY00184B","DOIUrl":"https://doi.org/10.1039/D4EY00184B","url":null,"abstract":"<p >Membrane-less electrolysis is utilized for many gaseous chemical productions. However, the problems of gas mixing and low energy efficiency remain huge obstacles for its practical application. Herein, we have prepared a biomimetic electrode by three-dimensional (3D) printing technology, featuring a “slippery aerophobic” surface and micro-cone array structure with tunable tilting angles. These electrodes enable the bubbles that are generated at the cone tip to “roll-up” rapidly along the electrode towards its base, rather than being directly released into the electrolyte, resulting in gas mixing. The unidirectional bubble transportation behavior was understood by a collective analysis of the Laplace pressure on cones, bubble buoyancy and irreversible hysteresis. As a proof of concept, we employed this biomimetic electrode in membrane-less water electrolysis. At a current density of 240 mA cm<small><sup>−2</sup></small>, we achieved the separation of H<small><sub>2</sub></small> and O<small><sub>2</sub></small> gases with >99.99% purity even with an electrode distance as short as 1.5 mm. This work demonstrated the efficiency of precisely manipulating bubble transportation in membrane-less electrolysis that does not rely on expensive membranes.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 152-160"},"PeriodicalIF":0.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00184b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
EES catalysisPub Date : 2024-11-22DOI: 10.1039/D4EY00204K
Jia Liu, Xiaoge Peng, Xiaosa Wang, Xing Zhong and Jianguo Wang
{"title":"Electrochemical ozone production: from fundamental mechanisms to advanced applications","authors":"Jia Liu, Xiaoge Peng, Xiaosa Wang, Xing Zhong and Jianguo Wang","doi":"10.1039/D4EY00204K","DOIUrl":"https://doi.org/10.1039/D4EY00204K","url":null,"abstract":"<p >Electrochemical ozone production (EOP) as an advanced ozone generation technology with good safety, simple equipment and high ozone concentration has sparked considerable interest among researchers. However, the unfavorable thermodynamics and sluggish kinetics have restricted EOP from widespread application. Developing low-cost and robust catalysts is crucial to solving the efficiency problem during the EOP process. Besides the catalyst aspect, the development of an advanced electrolyzer can further promote the large-scale utilization of the EOP process. However, there have been few systematic reviews that comprehensively elucidated the progress made in advancing the EOP process to date. In this review, we firstly summarize the recent progress in understanding the EOP mechanism. The latest advances and effective strategies for designing efficient catalysts are then introduced. Moreover, the standards to evaluate the activity and stability for different EOP catalysts are provided. The influence of EOP electrolyzer design and operating conditions on the overall operation, as well as the progress and prospects in large-scale EOP applications are also demonstrated. This review aims to comprehensively explore the EOP process, providing both theoretical and experimental insights, and this will help to facilitate the advancement of efficient EOP large-scale application.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 2","pages":" 170-204"},"PeriodicalIF":0.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00204k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
EES catalysisPub Date : 2024-11-20DOI: 10.1039/D4EY00172A
Lujin Pan, Jiasheng Lu, Olivia Dunseath, Michal Ronovský, An Guo, Malte Klingenhof, Xingli Wang, Elisabeth Hornberger, Alex Martinez Bonastre, Harriet Burdett, Jonathan Sharman, Fabio Dionigi and Peter Strasser
{"title":"Unveiling the origins of the activity gap between rotating disk electrodes and membrane electrode assemblies: Pt seed-mediated iridium-doped octahedral platinum nickel catalysts for proton exchange membrane fuel cells†","authors":"Lujin Pan, Jiasheng Lu, Olivia Dunseath, Michal Ronovský, An Guo, Malte Klingenhof, Xingli Wang, Elisabeth Hornberger, Alex Martinez Bonastre, Harriet Burdett, Jonathan Sharman, Fabio Dionigi and Peter Strasser","doi":"10.1039/D4EY00172A","DOIUrl":"https://doi.org/10.1039/D4EY00172A","url":null,"abstract":"<p >Proton exchange membrane fuel cells (PEMFCs) offer energy solutions of high efficiency and low environmental impact. However, the sluggish kinetics of the oxygen reduction reaction (ORR) at the cathode limit their commercialization. Pt-based electrocatalysts, particularly octahedral (oh)PtNi bimetallic catalysts doped with additional transition metals, stand out as promising candidates for enhancing ORR rates and overall cell performance. A key challenge in the development and validation of active oh PtNi electrocatalysts is the unsuccessful translation of laboratory-scale catalyst test results, typically assessed using the rotating disk electrode (RDE) method, to practical applications in membrane electrode assembly (MEA) for PEMFCs. Here, we consider a new family of Ir-doped octahedral ORR fuel cell catalysts with very high RDE-based Pt mass activities. First, we designed the catalysts and tuned the catalyst layer properties to achieve the new state-of-the-art performance for oh-PtNi catalysts in PEMFCs. Still, a significant decrease in relative performance with respect to Pt/C when transitioning from RDE into an MEA-based cathode environment was observed. Thus, to better understand this performance loss, we investigated the effects of ionomer–catalyst interactions by adjusting the I/C ratio, the effect of temperature by applying RDE under high temperature, and the effects of acidity and high current density by applying and introducing the floating electrode technique (FET) to shaped nanoalloys. A severe detrimental effect was observed for high I/C ratios, with a behaviour contrasting reference commercial catalysts, while the negative effect of high temperatures was enhanced at low I/C. Based on this analysis, our study not only demonstrates a catalyst with enhanced ORR activity and specifically higher electrochemical surface area (ECSA) among oh-PtNi catalysts, but also provides valuable insights into overcoming MEA implementation challenges for these advanced fuel cell catalysts.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 128-139"},"PeriodicalIF":0.0,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00172a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
EES catalysisPub Date : 2024-11-19DOI: 10.1039/D4EY00197D
Lin Jiang, Xiaowan Bai, Xing Zhi, Kenneth Davey and Yan Jiao
{"title":"Advancing electrochemical N2 reduction: interfacial electrolyte effects and operando computational approaches","authors":"Lin Jiang, Xiaowan Bai, Xing Zhi, Kenneth Davey and Yan Jiao","doi":"10.1039/D4EY00197D","DOIUrl":"https://doi.org/10.1039/D4EY00197D","url":null,"abstract":"<p >The electrochemical N<small><sub>2</sub></small> reduction reaction (eNRR) is a promising pathway for clean and sustainable production of ammonia, a compound essential for global industry. The challenges of the eNRR lie in the complexity of the electrode–electrolyte interface (EEI). While advances have been made in tuning the electrolyte compositions, the understanding of underlying atomic-level mechanisms remains limited. <em>Operando</em> computational techniques are emerging as instrumental tools to address relevant issues. In this review, we highlight a path forward by summarizing the recent advances in engineering strategies for direct-eNRR, including cations, organic solvents, ionic liquids; and for indirect-NRR with the incorporation of lithium-mediators. Additionally, we summarized relevant computational techniques that can investigate the interfacial dynamic properties associated with electrolyte modifications within N<small><sub>2</sub></small> reduction. By promoting the application of these computational methodologies, this review contributes to the ongoing efforts towards the realization of highly efficient electrochemical N<small><sub>2</sub></small> reduction.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 57-79"},"PeriodicalIF":0.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00197d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
EES catalysisPub Date : 2024-11-19DOI: 10.1039/D4EY00209A
Woo Seok Cheon, Su Geun Ji, Jaehyun Kim, Sungkyun Choi, Jin Wook Yang, Sang Eon Jun, Changyeon Kim, Jeewon Bu, Sohyeon Park, Tae Hyung Lee, Jinghan Wang, Jae Young Kim, Sol A Lee, Jin Young Kim and Ho Won Jang
{"title":"Solar production of fuels from CO2 with high efficiency and stability via in situ transformation of Bi electrocatalysts†","authors":"Woo Seok Cheon, Su Geun Ji, Jaehyun Kim, Sungkyun Choi, Jin Wook Yang, Sang Eon Jun, Changyeon Kim, Jeewon Bu, Sohyeon Park, Tae Hyung Lee, Jinghan Wang, Jae Young Kim, Sol A Lee, Jin Young Kim and Ho Won Jang","doi":"10.1039/D4EY00209A","DOIUrl":"https://doi.org/10.1039/D4EY00209A","url":null,"abstract":"<p >The sustainable electrocatalytic reduction of carbon dioxide into solar fuels offers a potential pathway to mitigate the impact of greenhouse gas-induced climate change. Here, we successfully achieved a high solar-to-fuel (STF) efficiency of 11.5% by integrating a low-cost tandem solar cell with robust, high-performance, non-precious metal-based electrocatalysts. The bismuth-based cathode exhibited a high formic acid selectivity of 97.2% at a potential of −1.1 V<small><sub>RHE</sub></small>, along with an outstanding partial current density of 32.5 mA cm<small><sup>−2</sup></small>. Furthermore, upon undergoing more than 24 hours of electrolysis, we observed an enhancement in the catalytic activity. Through comprehensive analysis including <em>in situ</em> Raman spectroscopy and density functional theory (DFT) calculations, we elucidated that the <em>in situ</em> transformation of bismuth into bismuth subcarbonate (BOC) induces multiple effects: (i) the formation of grain boundaries between phases with distinct lattice parameters, (ii) electronic modulation due to defect formation, and (iii) changes in the binding modes of key reaction intermediates on active sites, resulting in the stabilization of *OCHO species. The cause of these phase transformations was attributed to the structural similarity between the cathode template and BOC. The sustainability of the STF efficiency sets a new benchmark for all cost-effective photovoltaic-coupled electrochemical systems.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 140-151"},"PeriodicalIF":0.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00209a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
EES catalysisPub Date : 2024-11-11DOI: 10.1039/D4EY00205A
Jiaye Li, Xu Tian, Changle Yue, Han Guo, Zhidong Wang, Mengdi Guo, Siying Huang, Yang Song, Wei Lin, Yichuan Li, Bin Liu and Yuan Pan
{"title":"Rare-metal single atom catalysts for large scale hydrogen production under actual operating conditions","authors":"Jiaye Li, Xu Tian, Changle Yue, Han Guo, Zhidong Wang, Mengdi Guo, Siying Huang, Yang Song, Wei Lin, Yichuan Li, Bin Liu and Yuan Pan","doi":"10.1039/D4EY00205A","DOIUrl":"https://doi.org/10.1039/D4EY00205A","url":null,"abstract":"<p >The electrocatalytic hydrogen evolution reaction (HER) is an efficient technology for hydrogen production and holds great significance for the development of renewable energy economies. Rare-metal-based catalysts are considered benchmark catalysts for the HER; however, their application in HER reactors is limited due to their high cost and poor stability. Rare-metal single atom catalysts (RMSACs) can be considered as promising candidates for the HER due to several advantages such as high activity, high stability, and high atom utilization. The rational design of RMSACs for HER reactors has become a research hotspot in this field. This paper reviews the research progress in the development of RMSACs for large scale hydrogen production under actual operating conditions, including high current density, seawater electrolysis, and long-term operation. Firstly, the mechanism, design and synthesis method of RMSACs for the HER are summarized. Then the atomic-level rational design strategy of RMSACs was proposed for enhancing the HER performance under actual operating conditions. Lastly, the opportunities and challenges for industrial applications of RMSACs are also discussed.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 32-56"},"PeriodicalIF":0.0,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00205a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
EES catalysisPub Date : 2024-11-04DOI: 10.1039/D4EY00218K
Yuchen Wang, Zixuan Zhou, Bin Qin, Qingyu Chang, Shanshan Dang, Yiqin Hu, Kun Li, Yuanjie Bao, Jianing Mao, Haiyan Yang, Yang Liu, Jiong Li, Shenggang Li, David A. Dixon, Yuhan Sun and Peng Gao
{"title":"Computer-aided design of Pt/In2O3 single-atom catalysts for CO2 hydrogenation to methanol†","authors":"Yuchen Wang, Zixuan Zhou, Bin Qin, Qingyu Chang, Shanshan Dang, Yiqin Hu, Kun Li, Yuanjie Bao, Jianing Mao, Haiyan Yang, Yang Liu, Jiong Li, Shenggang Li, David A. Dixon, Yuhan Sun and Peng Gao","doi":"10.1039/D4EY00218K","DOIUrl":"https://doi.org/10.1039/D4EY00218K","url":null,"abstract":"<p >Methanol (CH<small><sub>3</sub></small>OH) synthesis from carbon dioxide (CO<small><sub>2</sub></small>) hydrogenation is an industrially viable approach to CO<small><sub>2</sub></small> utilization. For the recently developed indium oxide (In<small><sub>2</sub></small>O<small><sub>3</sub></small>) catalyst, higher performance may be achieved by introducing transition metal promoters, although recent studies suggest that single atom sites favour CO formation. Here, by density functional theory-based microkinetic simulations, bulk-doped Pt/In<small><sub>2</sub></small>O<small><sub>3</sub></small> single atom catalysts (SACs) with much higher CO<small><sub>2</sub></small> reactivity than the In<small><sub>2</sub></small>O<small><sub>3</sub></small> catalyst while maintaining CH<small><sub>3</sub></small>OH selectivity were designed. Several Pt/In<small><sub>2</sub></small>O<small><sub>3</sub></small> SACs were synthesized to confirm our theoretical predictions. The synthesized Pt/In<small><sub>2</sub></small>O<small><sub>3</sub></small> SAC in the predominantly bulk-doped form exhibits much higher CO<small><sub>2</sub></small> reactivity than the In<small><sub>2</sub></small>O<small><sub>3</sub></small> catalyst with high stability and similar CH<small><sub>3</sub></small>OH selectivity, yielding a CH<small><sub>3</sub></small>OH productivity of 1.25 g g<small><sub>cat</sub></small><small><sup>−1</sup></small> h<small><sup>−1</sup></small>. This study demonstrates the power of computational methods in designing oxide-based catalysts for industrial reactions and reveals a bulk-doped SAC with high performance.</p>","PeriodicalId":72877,"journal":{"name":"EES catalysis","volume":" 1","pages":" 106-118"},"PeriodicalIF":0.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ey/d4ey00218k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}