Acid-base Sites Research Articles

Mn-doped CeO2 derived from Ce-MOF porous nanoribbons as highly active catalysts for the synthesis of dimethyl carbonate from CO2 and methanol.

It is desirable but challenging to develop highly-efficient catalysts for the direct synthesis of dimethyl carbonate (DMC) from methanol and CO2. The vacancy-mediated incorporation of heteroatom into surface reconstruction is an efficient method of defect engineering for enhancing the catalytic properties. In this work, manganese-doped cerium oxide porous nanoribbons (Mn/CeO2-BTC) were prepared derived from a Ce-BTC by a sacrificial template approach. It is found that the catalytic activity of Mn/CeO2-BTC catalysts can be readily controlled by varying the amount of Mn dopants and the as-synthesized 0.1-Mn/CeO2-BTC exhibited an outstanding activity for the synthesis of DMC from CO2 and methanol, which reached a high DMC yield (6.53 mmolDMC/gcat.) without any dehydrating agents. Based on characterization results, the enhanced performance may be attributed to the defective structures caused by Mn doping and the porous nanoribbons of the CeO2 crystals, which provide more surface oxygen vacancies and acidic-basic sites, favoring adsorption and activation of CO2 and methanol.

Acid-base synergistic effect towards catalytic transfer hydrogenation reactions

Catalytic transfer hydrogenation (CTH) of aldehydes/ketones by using alcohols as hydrogen donors is an attractive and environmentally friendly hydrogenation technology, which has evoked widespread attention in synthesis of fine chemicals from biomass resources. In this work, a Co-Al mixed metal oxide catalyst (Co1Al2-MMO-200) was obtained through structural topological transformation process of layered double hydroxides, which was used in the CTH reaction of furfural with isopropanol. Notably, the reaction rate achieves 0.023 mol g−1 h−1, which is preponderate to acid-base catalysts earlier reported. The joint research based on CO2-TPD, NH3-TPD and poisoning experiment substantiates that the synergy effect of acid-base sites plays an essential role in this catalytic system. Isotopic labelling MS, in-situ FT-IR and DFT studies further verify that the CTH reaction of furfural occurs via the Meerwein-Ponndorf-Verley (MPV) route, in which the basic site promotes the deprotonation of isopropanol whilst the acid site facilitates the formation of a six-membered ring transition state. This work demonstrates an acid-base synergetic catalysis for the CTH reaction by revealing the structure-property correlation and exploring reaction route, which is instructive for designing high-performance heterogenous catalysts.

Synthesis of ethylene urea using carbon-dioxide-adsorbed titanium–zirconium mixed oxides

To address the increasing global levels of CO2 emissions, it is necessary to develop efficient strategies that can convert CO2 into useful chemicals such as carbonates, ureas, and carbamates. Hybrid systems that combine direct capture and subsequent utilization of CO2 offer a unique emission-controlling pathway for achieving a carbon-neutral society. Ti-Zr mixed oxides could be ideal candidates for CO2 adsorption owing to the high specific surface areas pore sizes. Therefore, in this study, metal oxides with desirable acid-base sites that is, TixZr(1−x)O2 with different Ti/Zr ratios were synthesized using combined sol-gel and solvothermal methods and then utilized to adsorb and synthesize ethylene urea (EU), an important precursor of pharmaceuticals and agricultural products. The results indicated that the CO2 adsorption capacity of TiO2-ZrO2 mixed oxides were higher than that of TiO2 alone at 100 kPa and 25 °C, corresponding to their higher specific surface areas and pore volumes compared to their individual oxide counterparts. CO2-adsorbed TixZr(1−x)O2 was subsequently used as a CO2 source to generate EU through a reaction with ethylenediamine (EDA) and 2-propanol. Notably, samples containing higher proportions of Zr-Ti0.3Zr0.7O2 and ZrO2 produced EU in significant amounts, owing to their acid-base bifunctionality. Overall, EU was synthesized using CO2-adsorbed TixZr(1−x)O2 as a CO2 source and as an accelerator for reacting with EDA, without requiring high-pressure or high-purity CO2.

Phosphorus-modulated surface active center reconstruction in cerium oxide for polyols conversion into carbonates

Ionic liquids (ILs) can effectively regulate the surface morphology and acid-base sites of metal oxides, which is of great significance in the preparation of metal oxide nanomaterials. Here, cerium oxide (CeO2) was prepared in phosphonium-based ILs and P-doped CeO2 materials were obtained by doping phosphorous (P) on the surface of CeO2. Moreover, the yield and selectivity for ethylene carbonate (EC) synthesis catalyzed by CeO2 catalyst prepared were 77.26 % and 95.99 % respectively. The results indicated that an appropriate content of P could generate both Lewis acidic and basic sites related to P on the catalyst surface, and P-mediated frustrated Lewis acid-base pairs (FLPs) composed of P-OH as the basic center and Ce3+ as the acidic center was constructed. This work provides a new strategy for preparing novel CeO2 catalysts and regulating acid-base sites on the surface of that.

Self-heating photothermal synergistic catalytic decomposition of carcinogenic formaldehyde by α-MnO2 at ambient temperature: Functional roles of surface acidic-basic sites

Formaldehyde is a major pollutant in indoor atmosphere, and the realization of complete mineralization of formaldehyde at room temperature is of great significance and practical demand for improving indoor air quality. Surface acidic-basic sites, as one of the important surface properties that have significant influence on catalytic oxidation of formaldehyde, revealing their functions is beneficial for the development of efficient formaldehyde decomposition materials. Herein, the α-MnO2 acidic-basic sites were regulated and its effects on self-heating photothermal catalytic oxidation of formaldehyde were further contrastive investigated. The acidic-basic sites showed distinct functions: the basic sites exhibited a significant promotion on formaldehyde oxidation; While the acidic sites greatly inhibited the reactivity. Particularly, the basicity enhanced α-MnO2 could reach the 100% conversion of formaldehyde at ambient temperature. Furthermore, the self-heating photothermal mechanism was consonant with the thermal-assisted photocatalysis mechanism, rather than traditional photo-drive thermal catalysis mechanism. The strength of basic sites significantly increased the content of surface hydroxyl groups, and the electron-rich basic sites were favorable for the activation of oxygen, thereby generating more reactive oxygen species for the decomposition of formaldehyde. Moreover, in-situ DRIFTS reveals that the enhancement of basic sites can accelerate the rate oxidation of HCHO to generate formates and carbonates. This work clarified the influence of surface acid-base properties on formaldehyde photothermal decomposition.

Manganese Oxides with Different Morphologies In Situ Anchored onto Ti3C2Tx Nanosheets: Highly Effective Decontamination toward Sulfur Mustard Simulants.

Manganese oxides with porous structure and abundant active sites show potential in degrading sulfur mustard (HD). However, there is an interface effect between the oily liquid HD and nano oxides, and the powder is prone to agglomeration, which leads to incomplete contact and limited degradation ability. Here, we demonstrate a simple hydrothermal method for preparing MnO2/Ti3C2 composites to address this problem. The influence of morphology and crystal structure on performance are examined. Herein, flower-like MnO2 is loaded onto the surface or interlayer of Ti3C2-MXene nanosheets during in situ formation, significantly expanding the specific surface area. It also provides abundant acid-base sites and oxygen vacancies for the degradation of simulants 2-chloro-ethyl-ethyl thioether (2-CEES) without external energy, resulting in a reaction half-life as fast as 12.5 min. The relationship between structure and performance is clearly elaborated through temperature-programmed desorption (TPD), X-ray photoelectron spectroscopy (XPS), and X-ray absorption fine structure (XAFS) analyses. Based on in situ attenuated total reflection-Fourier transform infrared (ATR-FTIR) analysis, gas chromatography-mass spectrometry (GC-MS) analysis, and density functional theory (DFT) calculation, the proposed degradation pathway of the 2-CEES molecule is a synergistic effect of hydrolysis, elimination, and oxidation. Furthermore, the products are nontoxic or low toxic. Metal oxide/MXene composites are first illustrated for their potential use in degrading sulfur mustard, suggesting new insights into these materials as novel decontamination for decomposing chemical warfare agents.

Quantifying the modulation of modified ZSM-5 acidity/alkalinity on olefin catalytic pyrolysis to maximize light olefin selectivity

Undesirable side reactions often occur during the catalytic pyrolysis of olefins in FCC gasoline to produce light olefins. We proposed a method to maximize light olefin selectivity by suppressing these side reactions. In this study, P-ZSM-5 and Ce–P-ZSM-5 were prepared by the pore volume impregnation method to investigate the regulatory relationship between their acidity/alkalinity and catalytic pyrolysis. The study found that acid sites could promote the olefin conversion and adjust the cracking pathway. Furthermore, the densities of strong B acid sites and base sites could regulate olefin adsorption, affecting hydrogen transfer activity. Acid strength was crucial in controlling the aromatization reaction. It showed that thermal cracking played a minor role in catalytic pyrolysis, with methane generation mainly resulting from acid sites promoting the cracking of terminal C–C bonds. Loading phosphorus strengthens the acidity of ZSM-5, while loading cerium weakens its acidity and enhances its alkalinity. By optimizing the acidity and alkalinity of ZSM-5, side reactions were suppressed, maximizing the selectivity of light olefins. The results showed that the light olefin selectivity of Ce–P-ZSM-5 increased from 33.2% to over 80%, while the side reaction selectivity decreased from over 60% to below 10%. This work will lay a good foundation for developing catalysts for catalytic pyrolysis of olefins to produce light olefins.

Application of Cotton Stalk as an Adsorbent for Copper(II) Ions in Sustainable Wastewater Treatment

The capacity of untreated cotton stalk to remove and adsorb Cu2+ ions in synthetic and natural aqueous solutions was evaluated. The influence of three sensitive parameters of the adsorption process—solution pH, adsorbent dosage, and contact time—on the percentage of Cu2+ removal in agricultural wastewater, livestock wastewater, and synthetic samples was studied. Physicochemical and morphological properties were studied using thermogravimetry, Fourier infrared spectrophotometry, and scanning electron microscopy. The elemental composition, proximal composition, zero charge point, and acid–base sites were determined. In addition, kinetic studies were performed, and the adsorption equilibrium was analyzed. The optimum conditions for Cu2+ adsorption were the following: solution pH = 5.5, adsorbent dosage of 0.6 g, and contact time of 60 min. Under these conditions, the percentage of Cu2+ removal in synthetic samples was 66.5% when the initial copper concentration was 50 mg/L. The removal percentage in agricultural and livestock wastewater samples was 87.60% and 85.05%, respectively, when the initial copper concentration was 25 mg/L. The adsorption data are consistent with the Freundlich isotherm model, which achieved a quadratic fit of 0.991 compared to 0.5542 for the Langmuir model. The experimental results indicate that the adsorption adequately fits the pseudo-second-order kinetic model. The results suggest that cotton stalks are a promising adsorbent for the ecological and economical removal of Cu2+ in wastewater. This research, therefore, provides relevant information that contributes to the sustainable management of agricultural waste and instills hope for a reduction in water pollution from heavy metals derived from agricultural activities.

Direct and efficient catalytic conversion of biomass-derived 2-methyltetrahydrofuran to 1,3-pentadiene via acid-base coupling of lanthanum phosphate

It is critical to increase the reaction selectivity and atom economy, avoid side reactions during the catalytic process, and achieve the desired single-target product. Here, an efficient and novel method of producing 1,3-pentadiene via the acid-base coupling of rare-earth phosphate-catalyzed dehydra-decyclization of 2-methyltetrahydrofuran (2-MTHF) is reported, resulting in a previously unreported 1,3-pentadiene yield of 97.2% at 350 ℃. This method efficiently addresses two significant problems encountered in the dehydra-decyclization of 2-MTHF to generate 1,3-pentadiene research: the occurrence of retro-Prins condensation and the competitive reaction of 1,4-pentadiene. Density-Functional-Theory calculations demonstrated that 2-MTHF was adsorbed on the surface of rare-earth phosphate catalysts in a multi-site parallel mode, resulting in a lower apparent activation energy and ring-opening energy barrier. Space-time investigations and in situ diffuse reflectance infrared Fourier transform spectroscopy provided evidence for direct synthesis of pentadiene on rare-earth phosphate catalysts with Lewis acid-base sites. The acid-base coupling catalysis was demonstrated by poisoning experiments. In-situ self-regeneration of Brønsted acid sites was confirmed by infrared spectroscopy of adsorbed pyridine, facilitating the isomerization of 1,4-pentadiene to 1,3-pentadiene. Therefore, a unique reaction pathway for the dehydra-decyclization of 2-MTHF on the surface of rare-earth phosphates was proposed, and a new rotational isomer was discovered.

Cooperative Catalysis in a Crystalline Framework with Templated Acid–Base Sites

Cooperative Catalysis in a Crystalline Framework with Templated Acid–Base Sites

Tandem hydrogenation/hydrogenolysis of furfural to 2-methylfuran over multifunctional metallic Cu nanoparticles supported ZIF-8 catalyst

Catalytic transfer hydrogenation (CTH), that employs protic solvents as hydrogen sources to alleviate the use of molecular hydrogen H2, has gained great attention. This work, reports multifunctional, metallic Cu nanoparticles supported ZIF-8 material for CTH of furfural to a highly valued fuel additive, 2-methylfuran (2-MF) using 2-propanol. Of all as-synthesized xCu(yM)/ZIF-8 catalysts with varied NaBH4 concentration (yM) and Cu loading (x), 11Cu(1.5 M)/ZIF-8 exhibited higher catalytic activity with > 99 % FAL conversion and 93.9 % 2-MF selectivity. This is ascribed to its high specific surface area, and existence of optimum amount of Lewis acid-base sites along with Cu0 species, which are responsible for hydrogenation of furfural to furfuryl alcohol and subsequent hydrogenolysis to produce 2-MF. The present work reports a highly efficient and stable, metal-MOF hybrid material for CTH of FAL to 2-MF, which is one among the best reports available in literature, therewith suggests a promising approach for bio-oil upgradation.

Preparation of Cs/CuAl-LDO@Al2O3@Fe3O4 magnetic catalysts and reaction mechanism of the side-chain alkylation of toluene to styrene

A series of Cs/CuAl-LDO@Al2O3@Fe3O4 magnetic catalysts with varied CuAl-LDO contents were prepared by growing CuAl-LDH layers on the surface of Al2O3@Fe3O4 magnetic cores, impregnated with Cs and followed by calcination. The as-synthesized catalysts were characterized by XRD, N2 adsorption-desorption, SEM, TEM(EDS), XPS, NH3-TPD, CO2-TPD, and VSM techniques. The catalytic performance and reusability of the catalysts for the side-chain alkylation of toluene with formaldehyde were evaluated in a micro-high-pressure reactor, and the reaction mechanism was further studied. The results showed that the Al2O3@Fe3O4 magnetic core of the catalyst was about 110 nm, and the CuAl-LDO formed a staggered lamellar structure with a shell thickness of around 30–45 nm. The magnetic catalyst demonstrated excellent catalytic performance and reusability for the side-chain alkylation of toluene with formaldehyde in one-step to styrene. As-synthesized magnetic Cs/CuAl-LDO@Al2O3@Fe3O4 catalyst with CuAl-LDO content of 20 wt% delivered toluene conversion of 7.97% under optimized conditions, while the styrene selectivity and the selectivity of side-chain alkylation were 90.17% and 98.36%, respectively. The reaction mechanism showed that the benzene ring of toluene was stably adsorbed on the Al3+ acid sites of the CuAl-LDO layers. The C–H group of the side-chain of toluene formed carboanions and protons under the action of the Cuδ+–Oδ– base sites. Formaldehyde formed a transition state of adsorbed formaldehyde under the action of Cuδ+ acid sites. Finally, these adsorbed states and intermediate species accomplished the side-chain alkylation of toluene with formaldehyde to styrene in one-step under the synergic action of acid-base sites. The synergistic effects of suitable acid-base sites and lamellar spatial structures in the catalyst were the key to styrene formation with high selectivity.

Catalytic Hydroconversion of Lauric Acid Over Poly(N-vinyl-2-pyrrolidone)-Coated Pd Nanoparticles on ZIF-8

A subclass of Metal-Organic Frameworks, Zeolitic Imidazole Frameworks-8 (ZIF-8) is known as an emerging material that has the characteristic of a large surface area, good thermal stability as well as a high porosity. Instead of having extraordinary properties, ZIF-8 consists of Lewis acid and Lewis base site on its Zn metals and 2-methylimidazole which are the important components for the catalyst. In this study, Pd-Poly(N-vinyl-2-pyrrolidone) coated on ZIF-8 (Pd-PVP@ZIF-8) was synthesized by mixed Pd-PVP solution and ZIF-8 precursors at room temperature. The Pd-PVP solution was varied from 10 to 50 ml to differentiate the Pd concentration in ZIF-8. As-synthesized 50 ml of Pd-PVP on ZIF-8 (50Pd-PVP@ZIF-8) showed catalytic activity in the conversion of 98.6% lauric acid to produce 78.2% of 1-dodecanol at optimum condition 320 °C for 6 h. The synergy between Pd-PVP as metal and ZIF-8 as metal support as well as high dispersion of Pd particles could enhance performance in the conversion of lauric acid. Copyright © 2024 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

Sustainable production of biodiesel enabled by acid-base bifunctional ZnF2 via one-pot transformation of Koelreuteria integrifoliola oil: Process optimization, kinetics study and cost analysis

Against the backdrop of energy crisis and quest for carbon neutrality, efficient utilization of heterogeneous catalysts to facilitate one-pot conversion of low-quality nonedible oils into biodiesel, shows enormous promise for the reduction of carbon footprints and environmental pollution. In this study, an effective heterogeneous catalyst, acid-base bifunctional mesoporous ZnF2 (MP-ZnF2) was successfully fabricated for biodiesel synthesis from Koelreuteria integrifoliola oil (KIO, acid values of 8.26 mg KOH/g) via facile one-pot process. Meanwhile, systematic characterization showed the large specific surface area (62.9 m2/g), abundant mesoporous (12.15 nm), outstanding thermal stability, and plentiful stable acid-base sites (1.22 and 0.56 mmol/g) of MP-ZnF2. Consequently, MP-ZnF2 achieved a high biodiesel yield of 97.15% under moderate conditions (103 °C, 6.2 h, 10.2 wt% catalyst dosages, 29:1 MeOH/KIO molar ratio) optimized by response surface methodology (RSM). More importantly, through the kinetic investigation, a low activation energy of 49.24 kJ/mol explained the reason for its high activity, and the possible reaction mechanism of (trans)esterification was also proposed. In addition, MP-ZnF2 demonstrated satisfactory reusability (6th cycle, >90%), water resistance (8 wt% water content, 89.25%), and versatility (all yields >90%). According to cost analysis, the price of biodiesel in this work was about 0.64 $/kg. Notably, the as-prepared biodiesel conformed to ASTM D6751 and EN 14,214 standards, indicating great application prospects. It was demonstrated that one-pot transformation of KIO into biodiesel using acid-base bifunctional MP-ZnF2 contributes to the sustainable development of clean energy.

Cation-mediated acid-base pairs for mild oxidative cleavage of lignocellulosic β-1,4-glycosidic bonds

Solar-driven lignocellulosic biomass photoreforming holds significant promise for the production of value-added chemicals and fuels. The cleavage of the β-1,4-glycosidic bond is crucial for the effective conversion of lignocellulosic biomass. Polymeric carbon nitride (PCN) with acid-base pairs (M-C sites) is developed through heteroatomic carbon incorporation and cation insertion. It can be used for the gentle oxidation of cellobiose to monosaccharides, bypassing the formation of organic acids such as gluconic acid and glucaric acid. A series of different alkaline/alkaline-earth cation for regulation of acid-base pairs exhibited a negative correlation between β-1,4-glycosidic bond cleavage and cation radii. In particular, the introduction of short-radius cations (such as Li) into PCN enabled the formation of acid-base (M-C) pairs characterized by strong acidity. It also enhanced electron delocalization around M-C sites, potentially promoting the generation of reactive radicals in the reaction. Electron paramagnetic resonance analysis confirmed the presence of •OH radicals. The mild oxidative species, are the primary reactive radicals responsible for β-1,4-glycosidic bond cleavage in cellobiose. This study provides insightful evidence for the rational regulation of acid-base sites in facilitating β-1,4-glycosidic bond cleavage. It sheds light on the oxidative cleavage mechanisms integral to lignocellulosic biomass photoreforming, offering insights for advancing sustainable biomass conversion technologies.

Novel spinel based high entropy oxide as electrode for symmetric SOFCs

Fabrication of symmetric electrodes for intermediate temperature SOFCs can significantly reduce fuel cell production costs without compromising efficiency. Herein, we report a novel spinel based high entropy oxide (CuLiFeCoNi)1.4Mn1.6O4-δ (CM-HEO) that exhibit better symmetric electrode properties than the parent spinel oxide, Cu1.4Mn1.6O4-δ (CM). The prepared HEO exhibited good structural and thermal stability up to 800 °C as inferred from the XRD, Raman and TGA-DSC results. Temperature-programmed reduction and desorption profiles of CM-HEO outperformed CM by exhibiting hydrogen adsorption and lower CO2 desorption across different temperature ranges. The enhancement of Lewis acid-base sites is evident from the XPS analysis validating the observed increase in HOR and ORR activity. The high electrocatalytic activity of the material arise from its lower activation energies (0.27 eV in air, 0.09 eV in dry H2 and 0.03 eV in dry CH4) with a polarisation resistances of 0.152 Ωcm2 under ambient atmosphere and 0.044 Ωcm2 under dry H2. These findings exalt CM-HEO as an efficient symmetric SOFC electrode material.

Integrating Homogeneous and Heterogeneous Catalysis in a Copper Nanocluster with Lewis Acid–Base Sites for Chemical Conversion of CO 2 and Propargylamine

Integrating Homogeneous and Heterogeneous Catalysis in a Copper Nanocluster with Lewis Acid–Base Sites for Chemical Conversion of CO ₂ and Propargylamine

Selective hydrodeoxygenation of α, β-unsaturated carbonyl compounds to alkenes

Achieving selective hydrodeoxygenation of α, β-unsaturated carbonyl groups to alkenes poses a substantial challenge due to the presence of multiple functional groups. In this study, we develop a ZnNC-X catalyst (X represents the calcination temperature) that incorporates both Lewis acidic-basic sites and Zn-Nx sites to address this challenge. Among the catalyst variants, ZnNC-900 catalyst exhibits impressive selectivity for alkenes in the hydrodeoxygenation of α, β-unsaturated carbonyl compounds, achieving up to 94.8% selectivity. Through comprehensive mechanism investigations and catalyst characterization, we identify the Lewis acidic-basic sites as responsible for the selective hydrogenation of C=O bonds, while the Zn-Nx sites facilitate the subsequent selective hydrodeoxygenation step. Furthermore, ZnNC-900 catalyst displays broad applicability across a diverse range of unsaturated carbonyl compounds. These findings not only offer valuable insights into the design of effective catalysts for controlling alkene selectivity but also extend the scope of sustainable transformations in synthetic chemistry.

Stabilization of unique Zr>4+ species in NiFe2O4 nanocrystals for unprecedented catalytic transfer hydrogenation reaction

Stabilization of transition metal species (like Zr>4+) with increasingly positive charge density at oxide surfaces is highly important for intrinsically improving catalytic performance for many uses like catalytic transfer hydrogenation (CTH) reaction, which however remains inaccessible. Here, we showcase a water-quenching strategy that stably achieves Zr>4+ species at surfaces of prototype spinel oxide NiFe2O4. Systematic investigation unveils that these Zr>4+species were precisely incorporated into surface octahedral Ni sites of NiFe2O4. The local electronic structure was thus regulated. As a consequence, there simultaneously appear electron depletion (Zr>4+) and accumulation (O2-) at the resulted sites, which play the distinct roles as Lewis acid-base sites in (i) facilitating O-H bond dissociation and CO bond activation, (ii) enhancing the interaction and bonding with substrate molecules, and (iii) reducing the energy barrier for hydrogen transfer process. The resulting catalysts exhibit superior catalytic performance and stability in the CTH reaction of biomass-derived carbonyls and representative aldehydes/ketones, especially the reduction of furfural to furfuryl alcohol with a yield of 90.7% under 120 ℃ for 3 h. This work provides new insights into optimizing catalytic activity in metal oxides by stabilizing transition metal species with unexpectedly positive charge density.

MgO-modified biochar by modifying hydroxyl and amino groups for selective phosphate removal: Insight into phosphate selectivity adsorption mechanism through experimental and theoretical

Metal oxides-modified biochars have been widely studied as promising adsorbents for removing phosphate from wastewater discharge. Yet, the low adsorption selectivity towards phosphate severely limits its potential in practical applications. In this study, MgO-modified biochar modified by hydroxyl and amino groups (OH/NH2@MBC) is developed for selective phosphorus recovery from wastewater. As major results, the OH/NH2@MBC exhibits favorable phosphate adsorption performance is superior to that of MBC resin in the presence of co-existing anions (NO3−, Cl−, HCO3− and SO42−) and natural organic matter (humic acid) even actual wastewater, suggesting its superior selectivity towards phosphate. The OH/NH2@MBC shows an excellent phosphate adsorption capacity (43.27 mg/g) and desorption ratio (82.34 %) after five cycles under the condition of anion coexistence (100 mg/L). The experimental and DFT theoretical study reveals that attaching hydroxyl and amino groups onto the MBC surface, which facilitates to inhibiting the side effects of anions (NO3−, Cl−, HCO3−, and SO42−) through Lewis acid-base sites, hydrogen bonds, and metal affinity, and preferentially select adsorption P, contributing greatly to improve phosphate adsorption selectivity. Importantly, the presence of amino and hydroxyl groups can reduce the Fermi level of OH/NH2@MgO(220) and OH/NH2@MgO(200) and improve the adsorption selection for HPO42−. This study provides an effective strategy for enhancing the adsorption selectivity of metal oxides-modified biochars towards phosphate through modifying functional groups.