Adsorption Performance Research Articles

One-step construction of defective Fe-doped MIL-68(In)–NH2 for efficient photocatalytic degradation of bisphenol A

Defective Fe-doped MIL-68(In)–NH2 (Fe-MIL68) was successfully synthesized for photocatalytic bisphenol A (BPA) degradation in one step via a simple hydrothermal method for the first time. The presence of mesoporous structure and oxygen vacancies in Fe-doped Fe-MIL68 was confirmed using modern characterization techniques, which can significantly improve its adsorption performance and electron-hole separation ability, thus enhancing its photocatalytic activity. The results confirmed the photodegradation efficiency of Fe-MIL68 for BPA under visible light could reach 92.3 % in 100 min, which was 2.1 times higher than that of MIL-68(In)–NH2.

Synthesis of Sodium Carbonate Based Solid Adsorbents and Their CO2 Adsorption Performance

AbstractPorous carbon is considered a promising adsorbent for carbon capture and sequestration, and pore structure and surface activity must be optimized in order to achieve high capture capacity and recycling performance. In this study, terephthalic acid and sodium hydroxide were used as raw materials to prepare sodium carbonate based porous carbon and metal oxide composites at TPA:NaOH:X(X = MgO, CaO, MgO/CaO, Mg(NO3)2,C, and Al2O3) = 1:1:2 and 600 °C. The analysis results show that the material MgO/Na2CO3 has the best CO2 adsorption capacity, and the adsorption capacity is 10.56cm3/g at 0 °C and 1 bar. The material Al2O3/Na2CO3 has the best thermal stability, and the MgO/Na2CO3 shows good recycling performance in the five cycle test. The high‐temperature calcination process makes the mesoporous structure of the material form, which makes the carbon composites show good capture performance, and sodium carbonate based solid adsorbents have good development and application prospects as CO2 capture and separation materials.

Removal of bisphenol A (BPA) from aqueous solution by potassium carbonate modified wetland plant biochars

Bisphenol A (BPA) is a known endocrine disruptor that is acutely toxic to the living organisms. In this study, the wetland plants Phragmites australis and Typha orientalis were subjected to carbonize at 500℃ for different durations (4, 5, and 6h) and varying mass ratios of wetland plants to potassium carbonate (1:2, 1:1, and 2:1). The prepared modified biochars were used to treat BPA in solution to explore the effect of contact time and initial concentration of BPA on adsorption performance. Both adsorption kinetic models and isotherm models were also studied. The results demonstrated a gradual increase in the adsorption capacity of Phragmites australis and Typha orientalis biochars for BPA with prolonged contact time. Furthermore, an enhancement in the adsorption capacity was observed with increasing initial BPA concentration. The modified biochars significantly enhanced BPA removal and adsorption capacities for BPA compared to the unmodified biochars. L55C (Phragmites australis carbonized at 500℃ for 5h with a mass ratio of 2:1) and X54C (Phragmites australis carbonized at 500 ℃ for 4h with a mass ratio of 2:1) exhibited the largest total surface areas, total pore volumes, microporous surface areas and microporous volumes, and achieved maximum adsorption capacities of 8.547 and 8.117mg/g, respectively. The adsorption processes were fitted with pseudo-second-order adsorption kinetic models and Langmuir models. The adsorption processes were monolayer chemical adsorption.

Fast and effective adsorption of Ce3+ by phosphate-functionalized ZIF-67-derived layered double hydroxides

In this experiment, phosphate (sodium hexametaphosphate) was used as an intercalation modifier and ZIF-67 as a precursor mixed with Al(NO3)3·9H2O Nanolayered double hydroxides P-Co-Al-LDH with hexametaphosphate group intercalation were prepared in a hydrothermal environment and characterized by SEM, FT-IR, XRD, TGA, SEM and XPS. The adsorption performance of P-Co-Al-LDH and control Co-Al-LDH on Ce3+ under different adsorption conditions was firstly investigated by optimization experiments. It was determined that the best adsorption effect of P-Co-Al-LDH was achieved at pH=6, and the fast equilibrium adsorption state was achieved within 30 min, with the adsorption amount reaching 220.98 mg/g and the adsorption efficiency reaching 72.66%. In addition, kinetic, isothermal adsorption and thermodynamic modeling explored the adsorption mechanism of Ce3 + by nanodiamond P-Co-Al-LDH mainly the complexation of functional groups in sodium hexametaphosphate with metal ions greatly improved the adsorption performance. Several regeneration experiments were carried out to evaluate the stability and reusability of the adsorbent. After three cycles of adsorption, the adsorption efficiency was still maintained at 83.26%.

Catalytic oxidation of CO over CuO@TiO2 catalyst: The relationship between activity and adsorption performance

AbstractThe emission of CO toxic gases seriously endangers environmental safety and human health. At present, the use of catalysts for catalytic oxidation of CO has become the mainstream research direction. In this study, CuO@TiO2 catalysts with different ratios were prepared by solvent hydrothermal method, and the effects of reaction pretreatment temperature and other factors on the catalytic oxidation performance of CO were investigated. The experimental results show that the catalyst can achieve 100% conversion of CO at 115°C under the condition of pretreament at 350°C for 2 h. This excellent performance is due to the uniform distribution of the active component on the surface of the TiO2 support, and the large pore structure constructed by the solvent hydrothermal method enhances the adsorption and activation of CO. This work provides an idea for the preparation of CO oxidation catalysts.

Synthesis and enhanced adsorption for F− by three novel high entropy LDHs using TEA-assisted hydrothermal technology

Nowadays the design, preparation and application of high entropy LDHs (HE-LDHs) has already become research hotspots. In this paper, three types of high entropy ZnCoCrMgZr-LDHs (HE-LDHs-1, 2 and 3) were successfully prepared for the first time using TEA as alkali source by simple hydrothermal synthesis, and characterized by XRD, TG, SEM, X-ray photoelectron spectroscopy, BET and zeta potential. The effect of triethanolamine (TEA) on the formation of high entropy LDHs and their adsorption behaviour for F− were investigated. Research showed that high content of TEA can maintain and provide more hydroxyl groups required for the formation of LDHs, while the introduction of high valence Zr4+ breaks the regular arrangement of LDHs themselves. Three types of high entropy LDHs have excellent adsorption performance for F− with the maximum adsorption capacities of 113.78 mg/g, 142.12 mg/g and 128.24 mg/g, respectively. They also have strong resistance to anionic interference. The adsorption process is the transition from physical adsorption to chemical adsorption in the F− adsorption process from HE-LDHs-1 to 3. The adsorption isotherm models of LDHs-1 exhibit high R2 values which shown that their F− adsorption behaviour is the result of the combined effect of physical and chemical adsorption. The adsorption behaviour of LDHs-2 and 3 is more in line with the quasi second-order kinetic model and Langmuir model, indicating that the F− adsorption process is a single-layer adsorption based on chemical reaction-controlled kinetics. The lower temperatures are more conducive to the process for all three adsorbents adsorption process generates heat. FLDHs can still re-adsorb the dye CR after four cycles of adsorbing fluoride ions. HE-LDHs exhibit high adsorption, selectivity, and good reuse performance for fluoride ions, making them promising for wastewater treatment applications.

Novel polymeric membranes based on green reduced graphene oxide for the Nanofiltration of emerging contaminants from water in a ternary system

Polymeric membranes containing reduced graphene oxide (rGO) have demonstrated efficacy in the remediation of contaminated water. The objective of this study was to examine the impact of the morphological and physicochemical properties of polyacrylonitrile membranes (hPAN) containing rGO on their filtration and adsorption performance. The rGO was prepared via a green route (g-rGO), and the filtration experiments applied the removal of emerging contaminants in a ternary system that simulates real conditions. The incorporation of g-rGO into the membrane resulted in the formation of a thinner finger-like sublayer, an increased in the membrane’s roughness, and an enhancement in the pure water flux. The batch experiments revealed adsorption rates of 72%, 55%, 75%, 96%, and 80% for ciprofloxacin (CIP), moxifloxacin (MOX), and levofloxacin (LEV), Cu(II) and Zn(II), respectively. The adsorption rate for CIP and MOX increased by 151% and 87.5%, respectively, in comparison to the pristine hPAN membrane. In the filtration experiments conducted in a ternary system, the membrane hPAN@g-rGO5 exhibited a rejection rate of 62%, 59%, and 68% for acetaminophen, atrazine, and sulfamethoxazole, respectively. The density functional theory (DFT) study indicated that sulfamethoxazole was the most removed emerging contaminant of the ternary system, primarily due to its higher size and the presence of π-π interactions and hydrogen bonding.

Mechanistic effects of graphitization and oxygen functional groups on benzene competitive adsorption of porous carbon under high humidity conditions

Porous carbon is an ideal adsorbent for the elimination of volatile organic compounds (VOCs) attributed to their price, availability and excellent adsorption capacity. However, there are significant variation in the adsorption capacity and adsorption selectivity of different precursors for VOCs under humid conditions after modification because of the differences in their own structural properties. In this study, graphitized hydrophobic porous carbon with excellent specific surface area was successfully synthesized by selecting bamboo fiber, maize, coconut husk and coal as precursors and potassium hydroxide as an activator. Among them, the dynamic adsorption capacity of benzene in the sample with bamboo fiber as precursor was maintained at 74.7% under the high humidity condition (RH90%) compared with the dry state (RH0%). Grand Canonical Monte Carlo (GCMC) simulations and weak interaction force analyses showed that enhanced dispersion attraction between graphitized carbon surfaces and benzene molecules in comparison to disordered carbon surfaces. The existence of oxygen functional groups enhanced the interaction between porous carbon and water through hydrogen bonding leading to preferential adsorption of water molecules, which resulting in the decrease of their adsorption performance in wet condition. This research provided theoretical and experimental views of the effects of graphitization and oxygen functional groups on the competitive adsorption capture of benzene and water by porous carbon, which further provided a reliable approach to synthesizing porous carbon with high adsorption capture for benzene removal in high humidity environments.

Performance and economy of antibiotic adsorption by the composite of plant decomposed liquid, chemical modifier, and clay

Performance and economy of antibiotic adsorption by the composite of plant decomposed liquid, chemical modifier, and clay

Magnetic bentonite with organic modification highly efficient for adsorption of Ce(III) and Y(III)

A simple organic magnetic adsorbent (PAA-MBent) was synthesized using 2-hydroxyphosphonylacetic acid and applied to the adsorption of Ce(III) and Y(III). It was confirmed that the phosphoryl groups could effectively regulate the homogeneous loading of magnetic particles on the bentonite during the synthesis process, and the hydroxyl and phosphoryl groups can be sufficiently used on the surface of bentonite to increase the abundance of adsorption sites, which have favorable coordination with Ce(III) and Y(III). The experimental results showed that the maximal adsorption capacity was increased to 99.11 mg/g and 65.65 mg/g for Ce(III) and Y(III), respectively, which was 2.52 and 2.91 times higher than magnetic bentonite. The adsorption behavior conformed to the Langmuir isothermal adsorption model and the pseudo-second-order kinetic model, and the adsorption of Ce(III) by PAA-MBent performed better than that of Y(III). The adsorption efficiency was affected by ionic strength and site inhibition of coexisting cations, and its adsorption selectivity was mainly disturbed by the competition of Al ions. The results after adsorption identified the key adsorption mechanisms as ion exchange, electrostatic attraction, functional group complexation, and hole filling. After five cycles, the adsorbent still exhibited good adsorption and magnetic recovery performance. These results reveal that PAA-MBent is promised to be a novel, inexpensive and effective adsorbent for the removal of Ce(III) and Y(III) from contaminated water.

Boosting C2H2/CO2 separation by porous organic cages through the amino-functionalization of cavities

The in-depth investigation of the structure–property relationship in porous organic cages (POCs) for real gas mixture separation is both significant and challenging. In this work, we employed microenvironment modulation strategy to systematically regulate the gas adsorption and separation performance of POCs. The introduction of amino groups into the cavity of [2 + 4] lantern-shaped POC (CPOC-108) can effectively facilitate multiple host–guest interactions in confined cavities via forming hydrogen bond interactions. The as-prepared amino-functionalized POC (CPOC-108-NH2) thus exhibits remarkably enhanced C2H2 and CO2 adsorption capacities, especially for the more polarizable C2H2 gas, as well as higher C2H2/CO2 selectivity in comparison to CPOC-108. More importantly, CPOC-108-NH2 displays significantly improved separation performance for C2H2/CO2 mixture, as evidenced by dynamic breakthrough experiments. This work provides an elegant example for a comparative study on C2H2/CO2 separation properties between amino-functionalized and unsubstituted POCs, and may shed light on fine-tuning the cavity surfaces of POCs to rationally regulate their properties.

Enhanced removal of fluoride ions using lanthanum-doped coconut shell biochar in PVDF ultrafiltration membranes

Fluoride contamination in surface and ground water poses significant health risks, necessitating a low-energy, cost-effective removal method. Herein, an ultrafiltration (UF) adsorptive membrane doped with lanthanum (La)-based coconut shell biochar was synthesized to effectively remove fluoride ions. Based on the results of adsorption and membrane separation performance, it was found that La-based biochar showed a significantly higher adsorption capacity (126.7 mg F/g) compared to bare biochar (27.41 mg F/g), due to the oxygen-containing functional groups from La2O2CO3 that enhance binding sites and electrostatic attraction for fluoride ions. Furthermore, the addition of La-modified adsorbent to the polyvinylidene fluoride (PVDF) UF membrane markedly altered its structure and surface properties, changing the pore structure to porous, narrowing pore size, increasing active adsorption sites, and improving hydrophilicity. These changes boosted fluoride ion rejection from 9.53 % to 62.07 % with tiny effect on membrane permeability. More important, this UF adsorptive membrane exhibited excellent antifouling ability with the lowest flux decline (J/J0 =0.450) compared to pristine PVDF membrane (J/J0 =0.142), which was owing to the better improved surface properties. In all, this study provides a novel strategy for efficient, economic and selective separation of fluoride ions and further extends the application of UF to the field of ion removal.

Efficient recovery of Pd(II) from nuclear wastewater using a functionalized covalent organic frameworks with uniform spherical structure: Size control, performance and mechanism insight

The efficient recovery of palladium from the spent nuclear fuel was of great significance to the sustainable development of nuclear energy. Herein, the uniform spherical COFs were constructed by a facile approach at room temperature, which were further surface functionalized by a thiol-ene “click” reaction to recover Pd(II). Microscopic and spectroscopic studies manifested that the formation mechanism and size of spherical COFs were greatly affected by the amount of catalyst and solvent type. The TAPB-BPTA-DTT and TAPB-BPTA-S-β-CD exhibited high Pd(II) recovery efficiency due to the introduction of sulfhydryl groups, and the maximum adsorption capacities were 489.3 and 234.3 mg/g, respectively. Meanwhile, the water environmental condition played an important role in the separation process, and the classical adsorption models demonstrated that monolayer chemisorption was the dominant removal mechanism. Mechanism analysis showed that the excellent adsorption performance was mainly attributed to the electrostatic interaction, physical absorption and chelation of N, O, and S groups with Pd(II). Thus, it is expected that this work could provide more insight into COFs materials, thereby promoting palladium removal advancements in the spent nuclear fuel.

In situ dual-utilize of ZnCl2 for preparation of ZIF-8 functionalized biomass-based porous carbon for adsorption removal of volatile organic compounds

In this study, ZnCl2 was successfully dual-used for the chemical activation of biomass-based activated carbon (BAC) and ZIF-8 synthesis to prepare the functionalized porous carbon composite PC-Z/W. The findings indicated that the chemical activator ZnCl2 be directly recycled for the synthesis of ZIF-8 on BAC. The ZIF-8 functionalization provided the PC-Z/W composites with a well-developed porous structure and rich N- and O-containing surface functional groups, which enabled the PC-Z/W to exhibit superior adsorption properties (large adsorption capacity, temp adaptability, and competitive adsorption with water) for low-concentration gaseous pollutants. The PC-Z/W(P1000) exhibited the best adsorption performance for toluene, with a saturation adsorption capacity (qs) of 277 mg/g at 25 °C and retained 70 % of qs (192 mg/g) at 80 °C. It also has exceptional adsorption capabilities for acetone (qs = 170 mg/g) and ethyl acetate (qs = 227 mg/g), enabling it to show superior multi-component adsorption behavior and effective competition with water. In addition to VOCs, PC-Z/W is also noteworthy for the adsorption of inorganic substances like SO2 (203 mg/g) and CO2 (4.65 mmol/g), greatly broadening its application prospects.

Construction and characterization of sodium alginate/polyvinyl alcohol double-network hydrogel beads with surfactant-tailored adsorption capabilities for efficient tetracycline hydrochloride removal

The extensive use of tetracycline (TC) for disease control and the residuals in wastewater has resulted in the spread and accumulation of antibiotic resistance genes, posing a severe threat to the human health and environmental safety. To solve this problem, a series of double-network hydrogel beads based on sodium alginate and polyvinyl alcohol were constructed with the introduction of various surfactants to modulate the morphology. The results showed that the introduction of surfactants can modulate the surface morphology and internal structure, which can also regulate the adsorption ability of the hydrogel beads. The SDS-B beads with SDS as surfactant exhibited highest adsorption efficiency for removal of TC with a maximum adsorption capacity up to 121.6 mg/g, which possessed a resistance to various cations and humic acid. The adsorption mechanism revealed that the superior adsorption performance of the hydrogel beads was primarily attributed to hydrogen bonding, electrostatic attraction, and π-π EDA interactions. Adsorption kinetics demonstrated that the pseudo-second-order model fitted the adsorption process well and adsorption isotherm showed the adsorption of TC occurred through both chemical and physical interactions. Moreover, the adsorption efficiency remained approximately 87.5 % after three adsorption-desorption cycles, which may have potential application and practical value in TC adsorption.

Novel carboxymethyl cellulose-based hydrogel embedded with metal organic framework for efficient cationic dye removal from water

The rGO/CMC/β-CD (RCβ) hydrogel was synthesized from reduced graphene oxide (rGO), β-cyclodextrin (β-CD) and sodium carboxymethyl cellulose (CMC) by radical polymerization. A novel hydrogel adsorbent was created by growing the metal-organic framework (Cu-BTC) in-situ on RCβ hydrogel, which has excellent adsorption capacities for cationic dyes in wastewater. The adsorption parameters such as the amount of adsorbent, pH of solution and adsorption time were optimized through batch adsorption experiments. Under the optimal conditions of pH 6.0, adsorbent dosage of 0.01 g and experimental temperature of 25 °C, Langmuir isothermal model was used to fit the maximum adsorption capacities of methylene blue (MB), crystal violet (CV) and malachite green (MG), which were 892.66, 842.75 and 633.77 mg g−1, respectively. The fitting results of adsorption kinetics revealed that the pseudo-second-order model can describe the adsorption process better. Based on proposed studies, the dye molecules were adsorbed onto RCβ@Cu-BTC hydrogel mainly through electrostatic interaction, hydrogen bonding and π–π interactions. After five cycles, the adsorption efficiency of the RCβ@Cu-BTC hydrogel for MB, CV and MG can still reach 80 %, 77 % and 72 %, which shows that the adsorbent has good adsorption performance. Various adsorption experiments shows that RCβ@Cu-BTC hydrogel has great potential in treating dye wastewater.

Influence of flue gas components on SO2 adsorption by activated carbon at low temperature

Activated carbon can adsorb SO2 in flue gas, whose performance is significantly enhanced when lowering the adsorption temperature; however, the characteristics and mechanism of SO2 adsorption under the action of complex flue gas components at low temperatures remain unclear. In this study, adsorption experiments were conducted to investigate the characteristics of SO2 adsorption on activated carbon and the impact of O2, H2O, and NO within −20 to 20 °C. The saturated adsorption of SO2 showed a 2.21-fold increase when the temperature was lowered from 20 °C to −20 °C. Within this temperature range, physical adsorption was dominant, accounting for 73.7–91.0 %. O2 and H2O inhibited the physical adsorption of SO2 and promoted its chemical adsorption. As the temperature was lowered, the promoting effect of O2 increased, while the influence of H2O shifted from promotion to inhibition. NO affects SO2 adsorption only when co-existing with O2. As the temperature decreased, the promoting effect of NO on both physical and chemical adsorption strengthened and was significantly higher than that of O2 and H2O. Based on desorption experiments and quantum chemical calculations, the mechanisms by which H2O and NO affect SO2 adsorption were proposed·H2O and SO2 share the same physical adsorption sites, with H2O being more strongly adsorbed, thus significantly inhibiting the SO2 physical adsorption. When NO coexists with O2, gaseous SO2 reacts with the NOx adsorption configurations to form C-SO3 and C-HSO3. Active atoms near C-SO3 and C-HSO3 can adsorb NO2, forming a co-adsorption configuration, which in turn enhances the nearby physical adsorption of SO2. Enhancing the catalytic oxidation and adsorption of NO through surface modification of activated carbon can improve the low-temperature adsorption performance of SO2.

Modulating structure of Ce-UiO-66 by introducing fluorinated terephthalic acid for enhanced removal efficiency of antibiotics: Insights into degradation kinetics and pathways

In this work, the 2-fluoroterephthalic acid with asymmetric structure and high electronegative F species was introduced in the assembly of Ce-UiO-66 catalysts to increase the defect density and enlarge pore structure for enhancement in removal efficiency of sulfamethoxazole. Owing to the strong coordination ability from high electronegative F species of 2-fluoroterephthalic acid with Ce-oxo nodes, the designed CUF exhibited improved interfacial properties (accelerated electron transfer rate, available active sites and enhanced interaction with PMS), which was favorable for the exploration and accessibility of active sites with sulfamethoxazole and PMS to decrease the adsorption barrier and accelerate PMS activation. As a result, the CUF catalysts exhibited higher adsorption capacity (173.4 mg/g) than that of CUH (117.8 mg/g), the enhanced degradation efficiency of sulfamethoxazole with a rate constant higher than 2.3 times CUH, good elimination (>95 %) of methylene blue, tetracycline and ibuprofen. In addition, the CUF/PMS system possessed satisfactory stability in wide solution pH, recycling and real water and good potential application in continuous wastewater treatment based on the designed dynamic catalytic reactor. This work provided deep insight into the design of catalysts with high adsorption performance and degradation efficiency based on the structure–activity relationship.

Investigation of efficient adsorption-electrochemical degradation performance of ZIF-8/MWCNTs nanocomposites toward 2,4-dichlorophenol

The highly toxic and recalcitrant organic pollutant, 2,4-dichlorophenol (2,4-DCP), is commonly found in wastewater. Therefore, it is critical to investigate novel techniques for the efficient removal of 2,4-DCP from wastewater. The present study employed a one-step synthesis method to fabricate ZIF-8/multi-walled carbon nanotubes (ZIF-8/MWCNTs) nanocomposites with well-defined mesoporous structures, which were subsequently coated onto carbon cloth (CC) to form the anode ZIF-8/MWCNTs/CC. Subsequently, the adsorption performance of ZIF-8/MWCNTs toward 2,4-DCP and the adsorption-electrochemical degradation performance of ZIF-8/MWCNTs/CC toward 2,4-DCP were investigated. ZIF-8/MWCNTs exhibit exceptional adsorption capacity and rate toward the 2,4-DCP. At 303 K, it achieved a saturated adsorption amount as high as 1056.78 mg·g−1 within only 30 min of reaching equilibrium. Moreover, when coated on CC substrates, the internal pore structure of ZIF-8/MWCNTs is effectively exploited during the adsorption. In addition, the incorporation of MWCNTs enhances the conductivity of the ZIF-8/MWCNTs/CC electrodes, leading to reduced resistance and improved electron transfer rate. Notably, ZIF-8/MWCNTs/CC enabled complete removal of a 25 mg·L-1 solution of 2,4-DCP within only 90 min and a 50 mg · L-1 solution within 120 min. Furthermore, the degradation mechanism of 2,4-DCP was analyzed by means of DFT modeling theoretical calculations and intermediate product determination analysis, while evaluating the toxicity of the generated material was evaluated. This study provides improved solutions and strategies for the treatment of chlorophenolic compound pollution in wastewater.

Conformational flexibility of a novel Cu(I)-based adsorbent enhancing the selectivity of adsorptive desulfurization

Adsorptive desulfurization (ADS) is a promising technique for producing clean fuels with ultra-low sulfur, and various metal-functionalized adsorbents for desulfurization have been successively investigated. Unfortunately, ADS usually suffers from the low adsorptive selectivity in the presence of organic competitors. Herein, we report the triangular copper(I) 4-nitro-3,5-di(trifluoromethyl)pyrazolate (Cu3pz3) as a novel adsorbent to achieve a high selectivity via short Cu(I) – sulfur bond, the S-content (as DBT) can be reduced from 100 mg S/L to ∼ 9 mg S/L in the toluene-iso-octane model oil (v:v = 15:85) after a static adsorption at 298 K under the adsorbent dose of 3.65 g/L, which is much better than the adsorption performance exhibited by a structurally similar adsorbent – Ag3pz3 (reduced from 100 mg S/L to ∼ 56 mg S/L at the same condition). Furthermore, the adsorption mechanism has been investigated at the molecular level, unveiling a correlation between the ADS selectivity and the strength of Cu(I) – S bonding. Finally, some molecular design strategies have been proposed for further improvement of the performance of ADS adsorbent.