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Architecture of a dual scheme MXene/CoFe2O4/g-C3N4 heterojunction for sustainable water remediation 双方案 MXene/CoFe2O4/g-C3N4 异质结的结构,用于可持续水修复
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100049
Sandra Mathew, Arun Varghese, Sunaja Devi K. R. , Dephan Pinheiro

Water pollution, aggravated by the release of industrial dyes into the water bodies, is a significant environmental issue. This study presents the synthesis and characterization of a MXene-based composite, MXene/CoFe2O4/g-C3N4, tailored for enhanced photocatalytic dye degradation. The resulting composite is systematically analyzed through various physico-chemical and optical characterization techniques to explore the morphological features and photocatalytic efficacy. The results unveils a multilayered structure for MXene/CoFe2O4/g-C3N4, characterized by a suitable bandgap, enhanced light harvesting efficiency, as well as proficient charge carrier separation, and low recombination rate. It forms a Z-scheme/Schottky heterojunction exhibiting higher efficiency for degradation of rhodamine B (93.1 % in 180 min) under visible light. Active species like O2•− and OH play a vital role in the photodegradation process, and the prepared catalyst exhibits a stable performance up to 5 cycles. This work reveals new possibilities for designing and fabricating heterojunction photocatalysts, showcasing excellent capabilities for efficient and sustainable environmental remediation.

水污染是一个重大的环境问题,工业染料排放到水体中加剧了水污染。本研究介绍了一种基于 MXene 的复合材料 MXene/CoFe2O4/g-C3N4 的合成和表征,该复合材料专为增强光催化染料降解而定制。通过各种物理化学和光学表征技术对所得到的复合材料进行了系统分析,以探索其形态特征和光催化功效。研究结果揭示了 MXene/CoFe2O4/g-C3N4 的多层结构,该结构具有合适的带隙、更高的光收集效率、良好的电荷载流子分离和较低的重组率。它形成的 Z 型/肖特基异质结在可见光下降解罗丹明 B 的效率更高(180 分钟内降解 93.1%)。O2- 和 -OH 等活性物种在光降解过程中发挥了重要作用,所制备的催化剂性能稳定,可循环使用 5 次。这项工作为设计和制造异质结光催化剂提供了新的可能性,展示了高效和可持续环境修复的卓越能力。
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引用次数: 0
Improved adsorption of Fuschin Blue with Sn2+ impregnated Zn-Bi mixed metal hydroxide 用 Sn2+浸渍的 Zn-Bi 混合金属氢氧化物改善 Fuschin Blue 的吸附性
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100060
Mehak Bansal , Bonamali Pal , Raj Kumar Das

The issue of water contamination resulting from textile dyes has garnered public attention. To address this issue, a new highly stable, greener, nontoxic composite material (ZBH.Sn) consisting of Sn2+ doped Zn-Bi mixed metal hydroxide (ZBH) was effectively fabricated. The adsorbent underwent a thorough investigation of its structural and morphological properties utilizing XRD, HR-TEM, FE-SEM, FTIR, XPS, Zeta, and DLS. XRD confirms the crystallinity of mixed phases of both zinc and bismuth hydroxides. The hexagonal sheet-like morphology is evident in SEM, and elemental mappings show that individual elements are evenly distributed on the external surface. The ZBH.Sn adsorbent demonstrates an adsorption efficiency in the removal of Fuschin blue (F.B.) from wastewater systems. With optimized 2.5 mg ZBH.Sn in 20 mL (0.05 mM) of F.B concentration at pH 6, the maximum adsorption capacity was 80.56 % in 180 minutes at 298 K. The detailed thermodynamic information (ΔG= −2.477 KJ/mol) including adsorption maximum capacity qmax (1472.75 mg/g), adsorption equilibrium constant (k2= 3.7×105 g.mg1.min1), and adsorption efficiency (80.56 %) were obtained to evaluate the different reaction performances for F.B by ZBH.Sn. Such observation suggests that these materials could serve as effective adsorbents for removing F.B. from wastewater because of their high adsorption capabilities and low cost.

纺织染料造成的水污染问题已引起公众的关注。为解决这一问题,一种新型高稳定性、更环保、无毒的复合材料(ZBH.Sn)被有效地制造出来,该材料由掺杂 Sn2+ 的 Zn-Bi 混合金属氢氧化物(ZBH)组成。利用 XRD、HR-TEM、FE-SEM、FTIR、XPS、Zeta 和 DLS 对该吸附剂的结构和形态特性进行了深入研究。XRD 证实了锌和铋氢氧化物混合相的结晶性。扫描电子显微镜(SEM)显示出明显的六边形片状形态,元素映射显示单个元素均匀地分布在外表面。ZBH.Sn 吸附剂在去除废水系统中的富钦蓝(F.B.)方面表现出很高的吸附效率。在 20 毫升(0.05 毫摩尔)F.B 浓度(pH 值为 6)的溶液中添加 2.5 毫克 ZBH.Sn,在 298 K 下吸附 180 分钟后,最大吸附容量为 80.56%。通过详细的热力学信息(ΔG= -2.477 KJ/mol),包括吸附最大容量 qmax(1472.75 mg/g)、吸附平衡常数(k2= 3.7×105 g.mg1.min1)和吸附效率(80.56 %),评估了 ZBH.Sn 对 F.B 的不同反应性能。这些观察结果表明,由于这些材料的吸附能力强且成本低廉,可以作为去除废水中 F.B. 的有效吸附剂。
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引用次数: 0
A review of influencing factors for policy interventions in the deployment of bioenergy with carbon capture and storage 利用碳捕集与封存技术部署生物能源的政策干预影响因素审查
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100040
Xiaofan Xing , Yuankang Xiong , Rong Wang , Yuan Gao , Siqing Xu , Philippe Ciais , Thomas Gasser , Josep Penuelas , Jordi Sardans , Jianmin Chen , Tang Xu , Renhe Zhang

Bioenergy with Carbon Capture and Storage (BECCS) is a key negative emission technology considered by many integrated assessment models (IAMs) to achieve the 2℃ or 1.5℃ goals in the Paris Agreement. However, the technical feasibility and economic costs of BECCS in these IAMs have been widely debated, which increases the uncertainty in the projection of climate change in the 21st century. Therefore, this paper reviews the latest understanding of BECCS. The key findings reveal the limitations of current models in projecting the capacity and costs of bioenergy with carbon capture and storage (BECCS), mainly due to insufficient consideration of ecological consequences, including availabilities of biomass and difficulties in the transportation of biomass and CO2. To reduce uncertainties in the capacity and costs of BECCS, it is urgently needed to apply spatially explicit method for estimating the life-cycle emissions and the complete cost items when deploying BECCS, optimize the network of biomass acquisition, power plants retrofitting and transportation of biomass and CO2, and represent the changes in the availability of biomass (for different types of bioenergy plants) under the impacts of climate change. This paper emphasizes the gap between the potential capacity of BECCS and the demand for BECCS that is needed to achieve the climate goals. Suggestion on policy interventions is provided to accelerate the application of BECCS from the aspects of economic tools, regulatory tools, and information tools. Deployment of BECCS could be accelerated to halt the rapid rise of global annual average temperature and reduce the risk of carbon lock-in from fossil-fuel supply infrastructure. As BECCS could play a key role in achieving ambitious climate targets, it is important to maintain a balance between environmental, social, and economic considerations in the Earth system under a high sustainability of development.

碳捕集与封存生物能源(BECCS)是许多综合评估模型(IAMs)考虑的一项关键负排放技术,旨在实现《巴黎协定》中的2℃或1.5℃目标。然而,在这些综合评估模型中,BECCS的技术可行性和经济成本一直存在广泛争议,这增加了21世纪气候变化预测的不确定性。因此,本文回顾了对 BECCS 的最新理解。主要发现揭示了当前模型在预测生物能源与碳捕集与封存(BECCS)的能力和成本方面的局限性,这主要是由于没有充分考虑生态后果,包括生物质的可利用性以及生物质和二氧化碳运输的困难。为减少 BECCS 容量和成本的不确定性,亟需采用空间显式方法估算部署 BECCS 时的生命周期排放量和全部成本项目,优化生物质获取、电厂改造以及生物质和二氧化碳运输网络,并表示气候变化影响下生物质可用性的变化(对于不同类型的生物能源电厂)。本文强调了 BECCS 潜在能力与实现气候目标所需的 BECCS 需求之间的差距。本文从经济工具、监管工具和信息工具等方面提出了政策干预建议,以加快 BECCS 的应用。可以加快 BECCS 的部署,以阻止全球年平均气温的快速上升,并降低化石燃料供应基础设施的碳锁定风险。由于 BECCS 可在实现雄心勃勃的气候目标方面发挥关键作用,因此在高度可持续发展的情况下,保持地球系统中环境、社会和经济因素之间的平衡非常重要。
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引用次数: 0
Physical properties comparison of hydrogel from cassava starch using two different non toxic crosslinkers 使用两种不同的无毒交联剂比较木薯淀粉水凝胶的物理性质
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100043
Fitri Nur Kayati , Chandra Wahyu Purnomo , Yuni Kusumastuti , Rochmadi

For the purpose of improving mechanical qualities, starch-based film hydrogel can be crosslinked. The choice of crosslinking agent is critical in adjusting hydrogel performance to fit the needs of specific applications. The present investigation examined the impact of two non-toxic crosslinking agents, namely citric acid and oxidized sucrose, on the mechanical and swelling properties of hydrogels. When compared to oxidized sucrose crosslinked hydrogels (OSH), citric acid crosslinked hydrogels (CAH) often offer a larger swelling; however, OSH without plasticizer is not included in this comparison. The OSH has the highest swelling value of 292% at pH 7, whereas the CAH has the highest swelling value of 116% at pH 7. Contrary to OSH film, which can only achieve 2.0 MPa, CAH film has a tensile strength of up to 3.75 MPa. Meanwhile, OSH film can achieve the greatest elongation of 54%.

为了提高机械性能,可以对淀粉基薄膜水凝胶进行交联。交联剂的选择对于调整水凝胶的性能以适应特定应用的需要至关重要。本研究考察了两种无毒交联剂(即柠檬酸和氧化蔗糖)对水凝胶机械和膨胀性能的影响。与氧化蔗糖交联水凝胶(OSH)相比,柠檬酸交联水凝胶(CAH)通常具有更大的膨胀性;不过,不含增塑剂的OSH不在比较之列。OSH 在 pH 值为 7 时的溶胀值最高,达到 292%,而 CAH 在 pH 值为 7 时的溶胀值最高,达到 116%。与 OSH 薄膜只能达到 2.0 兆帕相反,CAH 薄膜的拉伸强度可达 3.75 兆帕。同时,OSH 薄膜的最大伸长率为 54%。
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引用次数: 0
Industrial climate mitigation strategies and the remaining fair carbon budget – The case of Sweden 工业气候减缓战略和剩余的公平碳预算--瑞典的案例
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100031
Eva C. Alfredsson , Daniel Lindvall , Mikael Karlsson , Mikael J. Malmaeus

This article explores the climate mitigation strategies of the 15 industries with the largest carbon dioxide emissions in Sweden. Starting from two carbon budget alternatives, we analyse the mitigation projections of the companies in relation to what can be considered their fair share of the remaining carbon budget for Sweden. We furthermore determine the uncertainties associated with the strategies. The results suggest that if the communicated mitigation plans are implemented as planned, the companies overdraft our main, 1.5-degree, budget option but stay within the alternative 1.7-degree budget. The analysis shows, however, that the timing and efficiency of emission reductions are crucial. Already small delays or lower efficiency in implementation, result in evident overdrafts of also the alternative budget. There are also substantial political and technical risks which can prevent timely mitigations. The article makes a novel contribution by analyzing industries’ mitigation strategies relative to their share of the remaining carbon budget. The article demonstrates the importance of transparent industrial climate mitigation strategies and in particular the need for policymakers to set incentive structures to promote strategy implementation.

本文探讨了瑞典二氧化碳排放量最大的 15 个行业的气候减缓战略。从两个碳预算备选方案出发,我们分析了这些公司的减排预测,以及它们在瑞典剩余碳预算中所占的合理份额。此外,我们还确定了与战略相关的不确定性。结果表明,如果按照计划实施所通报的减排计划,企业将透支我们主要的 1.5 度预算方案,但不会超出备选的 1.7 度预算方案。然而,分析表明,减排的时机和效率至关重要。实施过程中的微小延误或较低效率也会导致备选预算的明显透支。此外,还存在巨大的政治和技术风险,可能阻碍及时减排。本文通过分析各行业在剩余碳预算中所占份额的减排战略,做出了新的贡献。文章表明了透明的工业气候减缓战略的重要性,特别是政策制定者建立激励结构以促进战略实施的必要性。
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引用次数: 0
Assessing carbon emission reductions and removals in Vavuniya District, Sri Lanka: REDD+ project contributions to sustainability 评估斯里兰卡瓦武尼亚地区的碳减排量和碳清除量:REDD+ 项目对可持续性的贡献
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100035
Sharaniya Vijitharan , Nophea Sasaki , Nitin Kumar Tripathi , Malay Pramanik , Takuji W. Tsusaka

Carbon revenues from the REDD+ projects are important to reduce deforestation and increase carbon sinks in developing countries. Such revenues are not possible without assessing the baseline emissions, the forest reference emission level (FREL), and the effectiveness of the REDD+ activities. This study aimed to assess the carbon emission reductions from reducing deforestation, carbon removals from enhancing forest carbon stocks, and carbon revenues in the Vavuniya district, Sri Lanka by assessing baseline emissions and FREL (2001 – 2020) in dry monsoon forest using the Google Earth Engine and the phenology-based threshold classification. The Vavuniya district is one of the war-affected dry zone districts showing a significant loss in forest cover. This study considered the carbon pools aboveground, belowground biomass, and litter to calculate forest carbon stocks since a significant change can be observed in these pools due to forest loss. The estimation shows that the annual depletion of carbon stocks was 45,083.6 MgC between 2001 and 2020, which accounts for the total carbon emissions of 165,306.6 MgCO2. FREL established for the period of the Paris Agreement was at 155,187.9 MgCO2 yr−1. Around 94,331.0 MgCO2 of annual carbon emissions could be reduced if REDD+ actions are implemented between 2020 and 2030. While annual carbon removals from the open forest could be 7731.5 MgCO2. Based on the carbon price selected at the voluntary carbon market and the European Union emission trading system, total emission reductions and removals can be equivalent to carbon revenues ranging from approximately USD 7.3 million to USD 87.5 million. These revenues are important for the Sri Lankan government to promote conservation efforts for the remaining forests to better conserve biodiversity. The estimation suggests high carbon revenues, which can attract successful implementation of the projects through appropriate policy interventions and sectoral collaboration, which can then contribute to long-term economic development and climate change mitigation.

来自 REDD+ 项目的碳收入对于发展中国家减少森林砍伐和增加碳汇非常重要。如果不对基线排放、森林参考排放水平(FREL)和 REDD+ 活动的有效性进行评估,就不可能获得这些收入。本研究旨在通过使用谷歌地球引擎和基于物候学的阈值分类,评估斯里兰卡瓦武尼亚地区干旱季风森林的基线排放量和森林参考排放水平(2001 - 2020 年),从而评估减少毁林带来的碳减排量、提高森林碳储量带来的碳清除量以及碳收入。瓦武尼亚地区是受战争影响的干旱地区之一,森林覆盖率显著下降。本研究考虑了地上碳库、地下生物量碳库和废弃物碳库,以计算森林碳储量,因为这些碳库会因森林损失而发生显著变化。估算结果表明,2001 年至 2020 年期间,碳储量的年消耗量为 45083.6 兆立方厘米,碳排放总量为 16530.6 兆立方厘米。巴黎协定》期间确定的 FREL 为 155,187.9 MgCO2 yr-1。如果在 2020 年至 2030 年期间实施 REDD+ 行动,每年可减少约 94,331.0 兆二氧化碳的碳排放量。而疏林地的年碳清除量可达 7731.5 兆 CO2。根据在自愿碳市场和欧盟排放交易系统中选择的碳价格,减排量和清除量的总和可相当于约 730 万美元至 8750 万美元的碳收入。这些收入对斯里兰卡政府促进保护剩余森林以更好地保护生物多样性非常重要。估算结果表明,高碳收入可通过适当的政策干预和部门合作吸引项目的成功实施,进而促进长期经济发展和减缓气候变化。
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引用次数: 0
Hazardous effects of waste transformer oil and its prevention: A review 废变压器油的有害影响及其预防:综述
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100026
Richa Tiwari , Pratibha S. Agrawal , Pramod N. Belkhode , Joseph V.L. Ruatpuia , Samuel Lalthazuala Rokhum

Transformer oil is the insulating oil that is utilized in power transformers for insulation and cooling during the operation of transformers. After a long run, the properties of the transformer oil such as breakdown voltage, and dielectric dissipation factor decrease to 32 kV, 0.41% while water content increases by 31 ppm resulting in waste oil. The disposal of waste transformer oil (WTO) is a big issue since it is contaminated with many virulent pollutants such as PCBs, PAHs, harmful gases, etc. which have adverse effects on the environment and living beings. Many scientists in this area studied to reduce its environmental impact and disposal problem by using different methods of recycling and re-use of WTO or re-refined into new transformer oil and also utilized in blended form with diesel fuel as an alternative fuel in diesel engines resulting in less smoke and hydrocarbon emission, increased BTE and NOx emission. In this review, we provide information about waste transformer oil, its toxic effects on the environment, the various techniques to recycle WTO, and its application in alternate fuels.

变压器油是电力变压器中的绝缘油,用于变压器运行过程中的绝缘和冷却。经过长期运行后,变压器油的击穿电压和介质损耗因数等性能会下降到 32 kV、0.41%,而水含量则会增加 31 ppm,从而产生废油。废变压器油(WTO)的处理是一个大问题,因为它受到许多有毒污染物的污染,如多氯联苯、多环芳烃、有害气体等,对环境和生物都有不利影响。该领域的许多科学家都在研究如何通过使用不同的方法回收和再利用 WTO 或将其重新提炼成新的变压器油,以减少其对环境的影响和处理问题,并将其与柴油混合作为柴油发动机的替代燃料,从而减少烟雾和碳氢化合物的排放,增加 BTE 和氮氧化物的排放。在本综述中,我们将介绍有关废变压器油、其对环境的有毒影响、回收利用 WTO 的各种技术及其在替代燃料中的应用。
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引用次数: 0
Comparison of simple and active solar stills for freshwater recovery during lithium brine mining 锂盐水开采过程中用于淡水回收的简单太阳能蒸馏器和主动太阳能蒸馏器的比较
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100055
Celso F. Baspineiro, Victoria Flexer

Lithium mining from brines raise environmental issues due to huge volumes of both saline and freshwater being constantly pumped in desertic environments. Data indicating the slow depletion of both underground water levels and lagoon surfaces in the regions where large lithium brine mining exploitations are located have recently being disclosed. Amongst different direct lithium extraction methodologies, DLE, for more sustainable lithium recovery, a few proposals aim at the recovery of freshwater from the high salinity brines. About 900 kg of freshwater could potentially be recovered per cubic meter of processed native brine. The water evaporation and freshwater production capabilities of a simple and an active solar still are compared in this work. These are two simple and relatively low-cost technologies that could be adapted to existing solar evaporation ponds. The two systems were thermodynamically modelled. Equations were derived which were fed with real meteorological data from the Olaroz salt lake location and brine properties derived from the Pitzer model for the said brine. Analysis of the heat fluxes show that the behavior of both systems is relatively similar with large heat losses that are responsible for neither of the systems reaching the evaporation rate of the evaporation ponds.

从卤水中开采锂会引发环境问题,因为在沙漠环境中需要不断抽取大量的盐水和淡水。最近有数据显示,在大型卤水锂矿开采地区,地下水位和泻湖表面都在缓慢枯竭。在不同的直接锂提取方法(DLE)中,有几项建议旨在从高盐度卤水中回收淡水,以实现更可持续的锂回收。每立方米经处理的原生卤水可回收约 900 千克淡水。在这项工作中,我们对简单太阳能蒸发器和主动式太阳能蒸发器的水蒸发和淡水生产能力进行了比较。这是两种简单且成本相对较低的技术,可适用于现有的太阳能蒸发池。对这两个系统进行了热力学建模。根据奥拉罗兹盐湖的实际气象数据和根据皮策模型得出的盐水属性,得出了相关方程。对热通量的分析表明,两个系统的行为相对相似,都有大量的热损失,导致两个系统都达不到蒸发池的蒸发率。
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引用次数: 0
Catalytic pyrolysis of polypropylene waste for liquid fuels production using Ni/Al-MOF-derived catalysts 使用镍/铝-MOF 衍生催化剂催化热解聚丙烯废料以生产液体燃料
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100059
Wenfei Cai , Reeti Kumar , Zhi Zhu , Sunita Varjani , Zhong-Ting Hu , Jonathan Woon-Chung Wong , Jun Zhao

Waste plastics pose significant environmental risks due to their non-biodegradable nature and accumulation in the environment. The pandemic has exacerbated this issue by increasing the production of plastic medical waste such as surgical masks. This study developed Ni/Al-MOF-derived catalysts for pyrolysis, an effective plastic waste utilization technology. By optimizing conditions, the study successfully converted waste surgical masks, made primarily of polypropylene, into gasoline or diesel range chemicals. The oil yield from polypropylene waste reached 72.8 % using Ni/Al-MOF-derived catalysts with 5 % Ni loading at 450°C, while surgical masks yielded 58.9 % oil under the same conditions. Catalyst characterization revealed a high surface area and evenly distributed Ni particles in MOF-derived Al2O3, maximizing catalytic performance. This catalyst provides a promising solution for converting waste surgical masks into liquid fuels, reducing the environmental impact of plastic products, and promoting plastic waste recycling.

废塑料因其不可生物降解的特性和在环境中的积累而对环境构成重大风险。大流行病增加了外科口罩等塑料医疗废物的生产,从而加剧了这一问题。本研究开发了用于热解的镍/铝-MOF 衍生催化剂,这是一种有效的塑料废物利用技术。通过优化条件,该研究成功地将主要由聚丙烯制成的废弃手术面罩转化为汽油或柴油系列化学品。在 450°C 的温度下,使用镍含量为 5% 的镍/铝-MOF 衍生催化剂,聚丙烯废料的产油量达到 72.8%,而在相同条件下,外科口罩的产油量为 58.9%。催化剂表征显示,MOF 衍生 Al2O3 中的镍颗粒表面积大且分布均匀,从而最大限度地提高了催化性能。这种催化剂为将废弃的外科口罩转化为液体燃料、减少塑料产品对环境的影响以及促进塑料废弃物的回收利用提供了一种前景广阔的解决方案。
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引用次数: 0
Electrochemical conversion of CO2 to fuel by MXenes (M2C): A first principles study MXenes (M2C) 将二氧化碳转化为燃料的电化学过程:第一原理研究
Pub Date : 2024-01-01 DOI: 10.1016/j.nxsust.2024.100058
Md Muttakin Sarkar , Subhankar Choudhury , Abhijit Mandal , Sourav Mazumdar , Narendra Nath Ghosh , Asoke P. Chattopadhyay , Brindaban Roy , Nabajyoti Baildya

Herein we have made a comprehensive analysis for the conversion of CO2 to fuel (CH4) on two dimensional MXenes (M=Mo, Hf) of the type M2C. Evaluation of parameters like Mulliken charge, adsorption energy, bond angle and bond distance demonstrated that activation is more pronounced with Hf2C compared to Mo2C due to transfer of higher electron density to CO2 in the former than in the latter case. CO2 adsorbed M2C realizes large shift of valance and conduction band vis-a-vis free M2C, leading to substantial charge transfer from MXenes. The enhanced activation of CO2 over Hf2C has been confirmed from the increased splitting of π and π* energy level of CO2 for Hf2C compared to Mo2C. The dense electron localization contour maps further explained the ease of electron transfer to CO2 involving Hf2C. Analysis of Gibbs free energy for successive steps for the conversion of CO2 to CH4 revealed that fuel conversion is more feasible with Hf2C over Mo2C.

在此,我们对二维 MXenes(M=Mo、Hf)M2C 型上将 CO2 转化为燃料(CH4)的过程进行了全面分析。对穆利肯电荷、吸附能、键角和键距等参数的评估表明,与 Mo2C 相比,Hf2C 的活化作用更明显,这是因为前者比后者向二氧化碳转移了更高的电子密度。与自由 M2C 相比,吸附了 CO2 的 M2C 的价带和导带发生了很大的移动,从而导致大量电荷从 MXenes 转移。与 Mo2C 相比,Hf2C 的 CO2 π 和 π* 能级的分裂增加,这证实了 Hf2C 对 CO2 的活化作用比 Hf2C 强。密集的电子定位等值线图进一步说明了 Hf2C 易于将电子转移到 CO2。对 CO2 转化为 CH4 的连续步骤的吉布斯自由能分析表明,与 Mo2C 相比,Hf2C 的燃料转化更为可行。
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引用次数: 0
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