Dimethyl Methylphosphonate Research Articles

UV Illumination as a Method to Improve the Performance of Gas Sensors Based on Graphene Field-Effect Transistors.

The ability to detect and recognize airborne chemical species is essential to enable applications in security, health, and environmental monitoring. Here, we report a sensing platform based on graphene field-effect transistor (GFET) devices combined with optical illumination for the detection of volatile compounds. We compare the change in resistance of GFET sensors upon exposure to analytes such as ethanol, dimethyl methylphosphonate (DMMP), and water vapors with and without the presence of a local illuminating ultraviolet (UV) light-emitting diode (LED). Our results show that UV illumination acts as a control knob for the electronic transport properties of graphene, increasing the device's response to ethanol, water, and DMMP, up to a factor of 54, and enabling ppb-level detection of DMMP at 800 ppb without chemical functionalization of the graphene layer. The sensing response can be optimized to reveal an analyte-specific interplay between the induced changes in carrier concentration and mobility of the GFET. These findings provide a pathway to enhancing the sensitivity of GFET sensors and a differentiation channel to improve their selectivity.

The synergistic effects of oxygen vacancy engineering and surface gold decoration on commercial SnO2 for ppb-level DMMP sensing

The metal oxides-based chemiresitive gas sensors have attracted enormous interest because of their exellent sensing perforamcnes, which have emerged as very promising candidates for gas monitoring. However, from the view of organophosphorus compounds detection, a unique combination of low detection limit and fast respons/recovery rate remainschallenging. Herein, the synersgitic effects of oxygen vacancy engineering and surface gold decoration enabling excellent sensing performances for detection of dimethyl methyl phosphonate (DMMP, a typical organophosphorus) is reported. To demonstrate the proof of concept, Au nanoparticles (NPs) decorated oxygen vacancy-enriched SnO2 hybrids (designated as Au-O-SnO2) were designedas sensing materials, where the O-SnO2 samples were fabricated by introduction of oxygen vacancies onto commercial SnO2 through organometallic chemistry-assisted approach using (CH3)2SnCl2 as precursor, followed by deposition of Au NPs by an in-situ reduction routine. After optimizing Au NPs content in hybrids (1 wt%, 3 wt%, 5 wt% and 7 wt%), O-SnO2 decorated with 5 wt% Au NPs (designated as Au-O-SnO2-5) exhibits excellent DMMP sensing performances, such as, an enhanced recoverable response of 1.67 to 680 ppb DMMP, low detection limit of 4.8 ppb, shortresponse time of 26 s and recoverytime of 32 s, as well as good selectivity, which are much better than that of commercial SnO2 (C-SnO2) and O-SnO2, and Au NPs decorated C-SnO2. Based on the detailed investigation, the enhanced DMMP sensing performances of Au-O-SnO2 hybrids can be mainly ascribed to the synergistic effect of increasing surface active sites induced by oxygen vacancies, the chemical and electronic sensitization of Au NPs. As a result, Au-O-SnO2-5 hybrids display relatively low activation energy of 24.11 kJ/mol for DMMP oxidization, which is lower than that of O-SnO2 (35.54 kJ/mol). Our results provide a feasible method for boosting sensing performances for DMMP detection, paving new way for fabrication of metal oxides-based gas sensors for rapid detection of trace organic compounds with complexed structures.

Understanding Dimethyl Methylphosphonate Adsorption and Decomposition on Mesoporous CeO2.

The increased risk of chemical warfare agent usage around the world has intensified the search for high-surface-area materials that can strongly adsorb and actively decompose chemical warfare agents. Dimethyl methylphosphonate (DMMP) is a widely used simulant molecule in laboratory studies for the investigation of the adsorption and decomposition behavior of sarin (GB) gas. In this paper, we explore how DMMP interacts with the as-synthesized mesoporous CeO2. Our mass spectroscopy and in situ diffuse reflectance infrared Fourier transform spectroscopy measurements indicate that DMMP can dissociate on mesoporous CeO2 at room temperature. Two DMMP dissociation pathways are observed. Based on our characterization of the as-synthesized material, we built the pristine and hydroxylated (110) and (111) CeO2 surfaces and simulated the DMMP interaction on these surfaces with density functional theory modeling. Our calculations reveal an extremely low activation energy barrier for DMMP dissociation on the (111) pristine CeO2 surface, which very likely leads to the high activity of mesoporous CeO2 for DMMP decomposition at room temperature. The two reaction pathways are possibly due to the DMMP dissociation on the pristine and hydroxylated CeO2 surfaces. The significantly higher activation energy barrier for DMMP to decompose on the hydroxylated CeO2 surface implies that such a reaction on the hydroxylated CeO2 surface may occur at higher temperatures or proceed after the pristine CeO2 surfaces are saturated.

Adsorption and Decomposition of Dimethyl Methylphosphonate on Size-Selected Zirconium Oxide Trimer Clusters

Adsorption and Decomposition of Dimethyl Methylphosphonate on Size-Selected Zirconium Oxide Trimer Clusters

Design and Integration of a Gas Sensor Module that Indicates the End of Service Life of a Gas Mask Canister

AbstractIn a filtration system, a chemical cartridge packed with porous adsorbents needs to be replaced when its maximum adsorption capacity is exceeded. An end of service life indicator (ESLI) informs when to replace the cartridge. However, ESLI technology for filtration of toxic gases is overlooked despite high toxicity of the gases even at low concentrations. In this study, a real‐time ESLI is demonstrated for filtration of chemical warfare agents by inserting four chemiresistors made of carbon nanotubes into the adsorbent layer of a canister for gas masks. The sensors are installed on a flexible printed circuit board with a 3D structure to minimize the channeling effect in the canister. As the breakthrough of dimethyl methylphosphonate, a nerve agent simulant, progresses in the canister, the resistance of the sensors increases sequentially with time. The inflection points in the responses from sensors designated #1–#4 indicate that the percentage of remaining service life is 75%, 50%, 25%, and 0%, respectively. The ESLI potentially applies to a wide range of toxic gases and cartridge designs, regardless of the sensitivity and selectivity of the sensors, as supported by the breakthrough of ammonia as well as the results from a smaller canister.

In-Line Detection with Microfluidic Bulk Acoustic Wave Resonator Gas Sensor for Gas Chromatography.

A microfluidic film bulk acoustic wave resonator gas sensor (mFBAR) adapted specifically as an in-line detector in gas chromatography was described. This miniaturized vapor sensor was a non-destructive detector with very low dead volume (0.02 μL). It was prepared by enclosing the resonator in a microfluidic channel on a chip with dimensions of only 15 mm × 15 mm × 1 mm. The device with polymer coating showed satisfactory performance in the detection of organophosphorus compound, demonstrating a very low detection limit (a dozen parts per billion) with relatively short response time (about fifteen seconds) toward the simulant of chemical warfare agent, dimethyl methylphosphonate. The in-line detection of the mFBAR sensor with FID was constructed and employed to directly measure the concentration profile on the solid surface by the mFBAR with the controlled concentration profile in the mobile phase at the same time. The difference of peak-maximum position between mobile phase and solid phase could be a convenient indicator to measure mass transfer rate. With the response of the mFBAR and FID obtained in one injection, an injection mass-independent parameter can be calculated and used to identify the analyte of interest.

Theoretical study of gas-phase detoxication of DMMP and DMPT using ammonia-borane and its analogous compound

The detoxication of DMMP (Dimethyl methylphosphonate) and DMPT (O, S-dimethyl methylphosphonothiolate) via hydrogenation have been investigated computationally employing density functional theory (DFT). In this present study, we aim to explore the direct molecular H2 assisted as well as ammonia-borane (NH3BH3) and 3-methyl-1,2-BN-cyclopentane (denoted as cy-AB) assisted hydrogenation pathways of DMMP and DMPT in order to detoxify them. The detoxication of DMMP has been carried out by successive elimination of two -OMe groups. However, in the case of DMPT, two possibilities have been identified because of two different substituents, -OMe and -SMe. In possibility-I, the elimination of the -OMe group occurs at the beginning, followed by the -SMe group, whereas in possibility-II, the reverse order of elimination occurs for -OMe and -SMe groups. During the detoxication of DMMP using both NH3BH3 and cy-AB as the assisting reagents, the first step has been identified as the rate-determining step (RDS) in which the hydrogens attached to the N- and B-centers of NH3BH3 are transferred to the O-center of PO and P-center, respectively. In harmony with DMMP detoxication, for DMPT also, analyzing the activation barriers, it can be articulated that for both NH3BH3 and cy-AB assisted pathways, both the possibilities are equally feasible as in both the possibilities the common first step is the RDS. Therefore, our computational study is designed to explore the assisting efficiency of NH3BH3 and its cyclic analogue for detoxifying the OPCs.

3D Core-Shell TiO2@MnO2 Nanorod Arrays on Microcantilevers for Enhancing the Detection Sensitivity of Chemical Warfare Agents.

Nanostructured microcantilevers have shown promise for sensing application of molecules in the vapor phase. Nanostructures have improved the molecule capture ability of microcantilevers by highly enhancing the surface of capture. Here, to improve the sensitivity and selectivity of a commercial microcantilever without functionalization, we developed 3D core-shell titanium dioxide@manganese dioxide (TiO2@MnO2) nanorod arrays on a microcantilever, which exhibited a high enhancement in the sensing performance beyond that of 1D nanostructures for the detection of dimethyl methylphosphonate, a simulant of sarin.

Dimethyl Methylphosphonate for the Suppression of Coal Spontaneous Combustion

ABSTRACT The inhibitory effect of dimethyl methylphosphonate (DMMP) on coal spontaneous combustion was investigated. The influence of DMMP on the thermal mass loss and thermal properties in the coal oxidation process was analyzed by synchronous thermal analysis. A DMMP inhibitor concentration of 10% provided the best inhibitory effect on coal oxidation. Addition of DMMP increased the coal ignition temperature by approximately 33°C, the burnout temperature by approximately 63°C, and the initial exothermal temperature by approximately 12°C. It also reduced the total heat release of the coal oxidation process by approximately 1200 J/g. Kinetic analysis of raw coal and DMMP-treated coal showed that DMMP exerted physical inhibition by blocking contact between coal and oxygen in the low-temperature oxidation stage. In the high-temperature oxidation stage, the chemical inhibition effect of DMMP was enhanced and the activation energy increased significantly (approximately 54.79 kJ/mol). Gas phase analysis indicated that DMMP could reduce oxygen consumption and CO emission during the coal oxidation process. On the basis of the above results and quantum chemical analysis, a mechanism for DMMP suppression of coal spontaneous combustion was proposed. This study provides reference data for prevention of coal spontaneous combustion and development of new inhibitors.

High Salt-Content Plasticized Flame-Retardant Polymer Electrolytes.

New solid polymer electrolytes are of particular interest for next-generation high-energy batteries since they can overcome the limited voltage window of conventional polyether-based electrolytes. Herein, a flame-retardant phosphorus-containing polymer, poly(dimethyl(methacryloyloxy)methyl phosphonate) (PMAPC1) is introduced as a promising polymer matrix. Free-standing membranes are easily obtained by mixing PMAPC1 with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and a small amount of acetonitrile (AN). LiTFSI/AN mixed aggregates are formed that act as plasticizers and enable ionic conductivities up to 1.6 × 10-3 S cm-1 at 100 °C. The high content of LiTFSI used in our electrolytes leads to the formation of a stable LiF solid-electrolyte interphase, which can effectively suppress Li dendrites and the chemical degradation of AN in contact with Li. Accordingly the electrolyte membranes exhibit a wide electrochemical stability window above 4.7 V versus Li+/Li and fire-retardant properties due to the presence of the phosphorus-containing polymer. Atomistic molecular modeling simulations have been performed to determine the structure of the electrolytes on the microscopic scale and to rationalize the trends in ionic conductivity and the transport regime as a function of the electrolyte composition. Finally, our electrolyte membranes enable stable cycling performance for LiFePO4|PMAPC1 + LiTFSI + AN|Li batteries.

Aqueous Microlenses for Localized Collection and Enhanced Raman Spectroscopy of Gaseous Molecules

AbstractRaman spectroscopy of gaseous molecules has been challenging, requiring complicated experimental procedures and peripheral devices for concentrating the analytes. Here, Raman spectroscopy of gaseous molecules at parts‐per‐billion (ppb) levels is demonstrated using aqueous microlenses of LiCl solution that spontaneously absorb water‐soluble gas molecules from the environment. The lenses are easily formed by filling the microwells of an elastomeric stamp with an aqueous solution of LiCl and stamping onto a substrate. Because LiCl is hygroscopic, the aqueous lenses maintain their liquid states under various ambient conditions. Gaseous molecules in the air dissolve in the aqueous microlens and can be identified based on their Raman fingerprints. Lowering the humidity causes the aqueous lens to transition into a salt crystal, while preserving the dissolved molecules within the crystal and facilitating the long‐term storage and analysis of gaseous analytes. By forming the aqueous microlenses on a surface‐enhanced Raman scattering (SERS) substrate, 800 ppb dimethyl methylphosphonate, a nerve agent simulant, is detected in a collection time of only 5 s. Aqueous microlenses that are responsive to the chemical environment are useful for analyzing various water‐soluble gaseous molecules and therefore have broad implications for healthcare, food safety, and environmental‐monitoring applications.

Suppression mechanism of ultrafine water mist containing phosphorus compounds in methane/coal dust explosions

The effect of ultrafine water mist with phosphorus-containing compounds (PCCs) on the flame in CH4/coal dust explosion is experimentally and numerically investigated. In this research, dimethyl methylphosphonate (DMMP) and phytic acid (PA) are selected as additives. The thermal stability of the mixture of coal and additives, and the products of mixture pyrolysis in the gas phase are analyzed by STA-FTIR and STA-GC-TCD. The results show that water mist can act as a thermal barrier and effectively lower flame temperature. DMMP water mist can significantly slow down the flame speed and cut off the flame. PCC additives can boost the heat absorption ability of water mist. Compared to PA, DMMP can efficiently lower the concentration of toxic (CO) and combustible (CH4 and H2) gases in CH4/coal dust hybrid explosions. The chemical suppression mechanism of DMMP water mist is further investigated. The kinetic model indicates that the main suppression reactions of lean CH4/coal flame are HOPO2 + H = PO2 + H2O and PO2 + H + M = HOPO. Gas-phase species with P in higher oxidation states (+5, +3) produced by the decomposition of DMMP play an essential role in suppressing a lean flame.

Parallel Coupling of Ion Mobility Spectrometry and Ion Trap Mass Spectrometry for the Real-Time Alarm Triggering and Identification of Hazardous Chemical Leakages.

Hazardous chemical leakages involved in chemical terrorist attacks and chemical industrial accidents have been posing severe threats to human health and the environment. Vehicle-mounted mass spectrometry (MS) has been developed for continuous, on-road measurements to map the spatial and temporal distributions of hazardous chemicals. However, the detection of chemicals with small temporal scales and spatial scales is always challenging. In this study, a parallel coupling apparatus combining the techniques of ion mobility spectrometry and ion trap MS (p-IMS-ITMS) was developed to improve the detection rate and the time response capability of a stand-alone ITMS system for short time-span chemical tracking. A workflow was also proposed along with the apparatus, where the ITMS system can be triggered, as chemical suspects were discovered with the IMS system. The sampling positions of the ITMS system were investigated and optimized. In addition, a strategy was proposed to diminish the time span of samples from 1.5 to 0.5 s for evaluating the performances of the p-IMS-ITMS system. The detection rate of the stand-alone ITMS system was measured to be only 9.5, 32, and 87.5% for the time span of 0.5, 1, and 1.5 s, respectively. By comparison, the detection rates of the p-IMS-ITMS system were 99.5, 100, and 100%, where the detection rate was increased by a factor of 10 for 0.5 s time span. Moreover, the addition of an IMS system could provide temporal patterns of hazardous chemicals with a resolution of 33 ms. Finally, the potential of the p-IMS-ITMS system for environmental navigation monitoring and assessment was further demonstrated by detecting the leakages of dimethyl methyl phosphonate and dipropylene glycol monomethyl ether.

Ultraviolet and infrared light decontamination and the secondary pollution products of G-series nerve agent simulant model molecules contaminating TiO2/Ti surfaces

• Photo-decontaminations of G-series nerve agent simulant model molecules were tested under scanning 266-nm laser, UVA/UVB/UVC, and IR. • Photodecomposition products and the reaction pathways were discussed on the basis of GC, Mass, XPS, EDXS, and FT-IR. • Cleavages of P−CH 3 , P H, P O, C–H, PO−CH 2 CH 3 , and POCH 2 −CH 3 bonds of DMMP, DMP, DEMP, and DEP were fully discussed. • Dissociative adsorption and photocatalytic dissociation were discussed with active species of O 2 ― , h + and •OH. • MeOH and EtOH were major products dependent on light exposure, wavelength, photon flux, and the chemical groups. Ultraviolet (UV) photodecontamination of chemical warfare agents (CWAs) has been an attractive way for decontamination of target areas unapproachable by a wet chemical method. Herein, decontamination was demonstrated using UV and infrared lamps and a home-built scanning 266-nm pulse laser under air and N 2 conditions for the G-series nerve agent simulant model molecules of dimethyl methylphosphonate, dimethyl phosphite, diethyl methylphosphonate, and diethyl phosphite contaminating TiO 2 /Ti sheets. Volatile secondary photodecomposition products were examined by gas chromatography and mass spectrometry, and nonvolatile surface residues by X-ray photoelectron spectroscopy, energy-dispersive X-ray spectroscopy, X-ray diffraction crystallography, and Fourier-transform infrared spectroscopy. The wavelength- and power-dependent mechanisms of the formation of diverse secondary products, the role of active O 2 − , h + and •OH species, and the mechanisms of dissociative adsorption and photodecontamination were fully discussed and found valuable for the development of a remote laser photodecontamination method applicable to diverse CWA-contaminated target areas.

Hydrogen bonds-induced room-temperature detection of DMMP based on polypyrrole-reduced graphene oxide hybrids

The development of fast-response, high sensitivity and selectivity gas sensors for monitoring of organophosphorus is essential, where two dimensional graphene-based materials possessing exceptionsal carrier mobility are considered as promising candidates for room-temperature organophosphorus detection. However, it is challenging to fabrication of graphene-based gas sensors for detection of organophosphorus with excellent sensing performances. Herein, we develope a self-redox strategy to synthesize polypyrrole decorated-reduced graphene oxide hybrids (PPy-rGO) by redox reactions between pyrrole and GO during hydrothermal treatment process. This self-redox strategy results in the formation of perfact interfical strucutre between PPy and rGO through the π-π interactions without the impurity from the conventional oxidation/reducing agents. Most importantly, such PPy-rGO hybrids can be used as novel sensing materials for detection of dimethyl methylphosphonate (DMMP) at room temperature. Specially, the response of PPy-rGO-based sensor towards 100 ppm DMMP can reach 12.9 %, which is 3-fold higher than that pristine rGO-based sensor. Meanwhile, PPy-rGO-based sensor exhibits short response time/recovery time (43 s/75 s), low detection limit (5 ppm), excellent repeatability, and high selectivity. By combination of FT-IR and N2 sorption isotherms, the enhanced DMMP sensing performances of PPy-rGO hybrids are concluded as following two aspects. Firstly, the formation of hydrogen bonds between PPy-rGO hybrids and DMMP molecules regulates the adsorption/desorption of DMMP. Secondly, increasing BET surface area by introduction of PPy into rGO matrix is beneficial to DMMP diffusion among the sensing materials. Our work would offer a new strategy for rational development of graphene-based materials for detection of organophosphorus at room temperature.

Parametric Sensitivity in a Generalized Model for Atmospheric Pressure Chemical Ionization Reactions.

Gas phase reactions between hydrated protons H+(H2O)n and a substance M, as seen in atmospheric pressure chemical ionization (APCI) with mass spectrometry (MS) and ion mobility spectrometry (IMS), were modeled computationally using initial amounts of [M] and [H+(H2O)n], rate constants k1 to form protonated monomer (MH+(H2O)x) and k2 to form proton bound dimer (M2H+(H2O)z), and diffusion constants. At 1 × 1010 cm-3 (0.4 ppb) for [H+(H2O)n] and vapor concentrations for M from 10 ppb to 10 ppm, a maximum signal was reached at 4.5 μs to 4.6 ms for MH+(H2O)x and 7.8 μs to 46 ms for M2H+(H2O)z. Maximum yield for protonated monomer for a reaction time of 1 ms was ∼40% for k1 from 10-11 to 10-8 cm3·s-1, for k2/k1 = 0.8, and specific values of [M]. This model demonstrates that ion distributions could be shifted from [M2H+(H2O)z] to [MH+(H2O)x] using excessive levels of [H+(H2O)n], even for [M] > 10 ppb, as commonly found in APCI MS and IMS measurements. Ion losses by collisions on surfaces were insignificant with losses of <0.5% for protonated monomer and <0.1% for proton bound dimer of dimethyl methylphosphonate (DMMP) at 5 ms. In this model, ion production in an APCI environment is treated over ranges of parameters important in mass spectrometric measurements. The models establish a foundation for detailed computations on response with mixtures of neutral substances.

Ultrathin Zirconium Hydroxide Nanosheet-Assembled Nanofibrous Membranes for Rapid Degradation of Chemical Warfare Agents.

Organophosphorus-based chemical warfare agents (CWAs) are highly poisonous, and recent attacks using nerve agents have stimulated researchers to develop breakthrough materials for their fast degradation. Zr-based materials have been identified as the most effective catalysts for breaking down CWAs, but in their powdered form, their practical application in personal protective equipment is limited. Herein, a surface-confined strategy for the direct growth of vertically aligned zirconium hydroxide (Zr(OH)4 ) nanosheets with ultrathin and tortuous structures on nanofibers is reported. The freestanding Zr(OH)4 nanosheet-assembled nanofibrous membranes (NANMs) show superior catalytic performance to degrade dimethyl methylphosphonate, a nerve agent simulant, with a half-life of 4min. In addition, intriguing membrane-type NANMs feature integrated properties of exceptional breathability, prominent flexibility, and robust fatigue resistance over one million buckling loads. This facile strategy provides a novel route to manufacture new classes of nanosheet-supported membranes for chemical-protective materials, in particular for gas filters, protective suits, and clothing.

Sulfonated poly(styrene‐isobutylene‐styrene) grafted with hexyl‐ and butyl‐imidazolium chloride ionic liquids

AbstractIn this work, novel sulfonated poly(ionic liquid)s block‐copolymers based on poly(styrene–isobutylene–styrene) (SIBS) are synthesized for chemical protective clothing (CPC) applications. The synthesis consists of the chloromethylation of SIBS, followed by the incorporation of N‐alkylimidazole through chemical grafting, and concluding with sulfonation of the resulting compound. Properties of the membranes are determined as a function of different N‐alkylimidazoles (butylimidazole and hexylimidazole) and sulfonation levels (7–23 mol%). Results show that the incorporation of imidazole and sulfonic groups increases the thermal stability of SIBS as well as its water absorption capabilities. The interaction between the ionic moieties in the polymeric matrix allows the formation of hydrophilic nanochannels, which promote the transport of permeants through the membrane. The high water vapor transmission rate (above 2000 g m−2 day−1) and values of selectivity (~50) demonstrate that the breathability of the synthesized membrane is improved while blocking the passage of dimethyl methylphosphonate (simulant of agent Sarin). The above mentioned observations suggest that sulfonated SIBS‐PIL's membranes are potential materials for CPC applications.

UV light decontamination and secondary pollution products of G-series chemical warfare model molecules contaminated on Mo and MoOx surfaces

Understanding decomposition mechanism and analysis of secondary products for a chemical warfare agent (CWA) simulant on a contaminated target area are very important for better treatments of contaminated primary and secondary pollutants, and the development of a decontamination method. Herein, UV light (lamp and 266-nm laser high power pulses) photodecomposition method was introduced for the decontamination of G-series dimethyl methylphosphonate, dimethyl phosphite, diethyl methylphosphonate, and diethyl phosphite CWA model molecules contaminated on Mo and MoOx surfaces under various conditions. The secondary gas products were fully examined by gas chromatography and mass spectrometry, and the surface residues were also examined by scanning electron microscopy, Fourier-transform infrared spectroscopy, energy-dispersive X-ray spectroscopy, X-ray diffraction analysis, and X-ray photoelectron spectroscopy before and after UV decontamination. Density function theory was employed to calculate the bond dissociation energies of the major chemical bonds for the CWA simulants. The full database for the photodecontamination products, the decomposition mechanism, the bond energies, and the roles of active species of O2−, h+ or OH reported in the present study provide valuable information on the development of future remote UV laser CWA decontamination system.

Modeling and simulation of external electric field application for diisopropyl methylphosphonate sensing through B12N12 fullerene

The external electric field can effectually enhance the electronic and optical features of low dimensional systems. Hence, the corresponding atomic structure and adsorption feature changes of a B12N12 fullerene under different applied external electric fields for dimethyl methylphosphonate (DMMP) detection were evaluated. The adsorption of DMMP on the B12N12 surface has been calculated using density functional theory (DFT) and time dependent density functional theory (TDDFT) by the PBE (Perdew-Burke-Ernzerhof) functional to study the effects of the parallel (EX) and transverse (EY) external electric fields on the structural and optoelectronic features of the pure fullerene. Through the analysis of the binding energy it is found that B12N12 fullerenes, in the presence of a parallel external electric field (EX = 0.15 a.u.), are energetically favored when compared to B12N12 fullerenes in the presence of a transverse external electric field (EY = 0.15 a.u.). The results demonstrate that a transverse external electric field ranging from 0.005 a.u. to 0.015 a.u. could enhance the DMMP sensitivity of the B12N12 fullerene (with a significant reduction of energy band gap), which potentially could aid in the development of a room temperature DMMP gas sensor. The adsorption and desorption of DMMP could be controlled by external electric field too, which has the potential for applications in itself, relative to DMMP collection and storage.