Increase In Adsorption Energy Research Articles

Polarization of CO2 for improved CO2 adsorption by MgO and Mg(OH)2

Low cost MgO has an attractive theoretical CO2 capture capacity of 1090 mg/g when it is in equilibrium with MgCO3, but only ~ 1–10% of this predicted absorption limit is realized experimentally. Changes in structure that dominate the experimental carbon capture process remain unclear. Here, we simulate the CO2 adsorption on comparative MgO and Mg(OH)2 surfaces, using a combined theory and experimental approach. Subsequently, the role of H2O molecules to carbon adsorption on MgO and Mg(OH) surfaces, as well as the effect of dehydration defect in Mg(OH)2, were investigated via DFT calculations. We found (1) H2O molecules significantly facilitate CO2 capture on MgO but not on Mg(OH)2, (2) formation of dehydration defects on Mg(OH)2 dramatically increases the CO2 absorption energy from −0.045 eV to −1.647 eV, (3) three electronic mechanisms, i.e., electron transfer to CO2, electron localization within CO2, and uneven electron distribution in two O atoms of CO2, were identified that are responsible for the calculated increase in CO2 adsorption energy. These results enable a novel design of composite MgO/Mg(OH)2 adsorbents that controls the formation of dehydration defects, consequently, offering exciting possibilities in carbon capture, utilisation and storage (CCUS) applications and room temperature carbon mineralization.

Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study.

The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides, hold great promise. These materials are often modified with polyethylene glycol (PEG) to improve their pharmacokinetic behavior and their solubility in biological media. In this work, we performed molecular dynamics (MD) simulations to study the interaction between small Ag, Cu, and CuO clusters and several graphene-based materials. These materials include pristine graphene (PG) and pristine graphene nanoplatelets (PGN) as well as PEGylated graphene oxide (GO_PEG) and PEGylated graphene oxide nanoplatelets (GO-PEG_N). We calculated the adsorption energies, mean equilibrium distances between the nanoparticles and graphene surfaces, and mean square displacement (MSD) of the nanoclusters. The results show that PEGylation favors the adsorption of the clusters on the graphene surfaces, causing an increase in adsorption energies and a decrease in both distances and MSD values. The strengthening of the interaction could be crucial to obtain effective antibacterial compounds.

Understanding the adsorption behavior of small molecule in MoS2 device based on first-principles calculations

Although layered MoS2 has been proposed as a potential candidate for gas detection devices due to high surface-to-volume ratio, high sensitivity, and selectivity, the adsorption behavior of small molecules is still ambiguous. Here, we performed the first-principles calculations to investigate the adsorption behavior of small molecules on layered MoS2 surface, and the effects of defects and environment are considered. Our results reveal that NO and NO2 can be chemically adsorbed on defective monolayer MoS2, which is attributed to the forming of covalent bonds. And the forming of covalent bonds can lead to an increase in adsorption energies. Whereas, gas molecules can only be physically adsorbed on perfect MoS2. Meanwhile, as compared with adsorption behavior of NH3, NO, and NO2 on clean MoS2, the environmental gases (CO2, N2, and H2O) may result in an increase in adsorption strength of NH3, NO, and NO2 on MoS2 surface.

Water interaction with dielectric surface: A combined ab initio modeling and experimental study

A combined ab initio modeling and experimental study of water adsorption on a dry hydrophobic dielectric surface is presented. This is an important phenomenon for controlled droplet deposition in various technological applications. The ab initio density functional theory calculations are performed to reveal the dominant water adsorption sites, energetics, and the electron density profile on Teflon and parafilm surfaces. Several surface states such as stretched, nondefective, and defective are considered for water adsorption studies. It is revealed that stretching of nondefective surface leads to weaker water adsorption compared to an unstretched surface. Accordingly, such stretching makes the surface more hydrophobic as revealed by the electron density profile. The introduction of random defects into Teflon and parafilm surfaces results in an increase in water adsorption energy leading, in some cases, to practically hydrophilic interactions. These findings are in good agreement with the present measurements of static contact angle on prestretched Teflon and parafilm samples, where stretching not only elongates interatomic bonds but also changes the surface roughness. Thus, the present combined modeling and experimental study allows for a mechanistic interpretation of the reasons behind the change of wettability of dry hydrophobic surfaces.

Elucidating the Role of Strain in Promoting C-C Coupling on Cu Surfaces

The design of CO2 reduction catalysts with high selectivity toward energy-dense, multi-carbon products remains a challenge. In this study we demonstrate a substantial correlation between surface strain and selectivity in aqueous CO2 reduction on model Cu (001) surfaces. By tuning the thickness of epitaxially-grown Cu layers on Si (001) substrates, we vary the lattice mismatch-derived tensile strain that remains. In-plane X-ray diffractometry indicates an increasing in-plane strain, up to 0.48%, is achieved in Cu epitaxial layers as layer thickness decreases from 100 nm to 20 nm. A roughly order-of-magnitude enhancement in selectivity to multi-carbon products (C2H4, acetate, EtOH, and n-PrOH) as compared to single-carbon products (formate, CO, and CH4) in 0.1M KHCO3 electrolyte is seen with this increase in built-in strain, evidencing the tuning of the adsorption energy of key reaction intermediates. Moreover, the strained 20 nm epitaxially-grown Cu thin films exhibit 4.8x and 68.3x higher selectivity to multi-carbon products as compared with bulk single-crystal Cu(100) and polycrystalline Cu surfaces. The enhanced selectivity toward energy-dense products can be attributed to an increased adsorption energy of selectivity-determining intermediates such as *CO and *CHO on the strained surface and promotion of C-C coupling reaction. These findings indicate the opportunity for rigorous strain engineering to modify adsorption energy of key intermediates for enhanced selectivity in CO2 reduction. Figure. Characteristics and CO2 reduction performance of epitaxially grown Cu (001) thin film on Si (001) substrate. (a) Bulk in-plane tensile strain as a function film thickness. Selectivity ratio of (b) C2H4 to CH4 and (c) multi-carbon products to single-carbon products as a function of bulk in-plane tensile strain at -0.9V vs RHE in CO2-saturated 0.1 M KHCO3 electrolyte. Figure 1

Carbon deposition enhanced selective catalytic reduction of nitric oxide by a new catalytic process as well as increasing reducibility of catalyst

Carbon deposition usually hinders catalytic activity in one catalysis. In this work, carbon-deposition influence was investigated on selective catalytic reduction (SCR) of nitric oxide (NO) by a theoretical−experimental method. Density-functional-theory calculations showed that carbon deposition increased adsorption energy of NO on oxide. For example, adsorption energy on Fe2O3 increased from 1.70 to 5.27 eV. Carbon deposition increased activity by following processes: NO adsorption, NO dissociation, oxygen transmittance, CO-group formation, and N2/CO2 evolutions. Among these stages, CO-group formation was a key step. Based on these computational predictions, an experimental SCR was carried out for the verification. As a result, a carbon-deposited catalyst had a better SCR activity (20% higher) than the corresponding oxide catalyst. Characterizations showed that carbon deposition increased the amounts of medium/strong acidic sites as well as the reducibility of the catalytic center. The main result of this article helps to understand the interface behavior of carbon on a catalyst during SCR. Above results are also in favor of designing a more effective SCR reactor to ensure a more stable running.

A Phosphorus-Doped Ag@Pd Catalyst for Enhanced CC Bond Cleavage during Ethanol Electrooxidation.

Ethanol is preferred to be oxidized into CO2 for the construction of a high-performance direct ethanol fuel cell since this complete ethanol oxidation reaction (EOR) transfers 12 electrons. However, this EOR is sluggish and has the low activity as well as poor selectivity. To promote such a favorable EOR, more exactly the cleavage selectivity of CC bonds in ethanol, phosphorus-doped silver-core-and-Pd-shell catalysts (denoted as Ag@PdP) are designed and synthesized. In the alkaline media, a Ag@Pd2 P0.2 catalyst is superior toward EOR into CO2 . It exhibits seven times higher mass activity and six times higher selectivity than the benchmark Pd/C catalyst. As confirmed by means of density functional theory calculation and in situ Fourier-transform infrared spectroscopy, such high performance stems from an increased adsorption energy of OH radicals on the Pd active sites. Meanwhile, the tensile strain effect of a core-shell structure of this Ag@Pd2 P0.2 catalyst favors the formation of adsorbed CH3 CO intermediate, the key species for the enhanced C-C cleavage into CO2 , instead of acetate. The proposed way to design and synthesize such high-performance EOR catalysts will explore the practical applications of direct alkaline ethanol fuel cells.

Effect of Pore Size on the Separation of Ethylene from Ethane in Three Isostructural Metal Azolate Frameworks.

The pore-size effect on ethane adsorption and ethane/ethylene separation in three isostructural metal azolate frameworks (MAF-123-Mn/Zn/Cu) were thoroughly investigated. MAF-123-Mn/Zn/Cu were synthesized by the solvothermal method on a gram scale. Decreasing the pore size from 6.1 to 4.9 Å leads to an increase in the ethane adsorption energy from 23 to 27.5 kJ mol-1 and further ethane/ethylene separation efficiency. Molecule simulations revealed that a shorter ethane-framework interaction distance in MAF-123-Zn than that in MAF-123-Mn is responsible for the increased adsorption energy. Dynamic breakthrough experiments manifest that these metal azolate frameworks can effectively produce high-purity ethylene from ethane in one adsorption step.

Au@ZnO functionalized three–dimensional macroporous WO3: A application of selective H2S gas sensor for exhaled breath biomarker detection

Sensitive and selective determination of H2S in human exhalation is essential for understanding some physiological and pathological processes. However, effective detection of H2S at ppb level remains a challenge. In this work, three-dimensional inverse opal (3DIO) WO3 structure modified with metal-organic framework (MOF) derived ZnO@Au nanoparticles (NPs) were designed and fabricated for trace H2S detection. The ordered macroporous structure of 3DIO, n-n heterojunctions between WO3 and ZnO, and effective encapsulated of small-sized Au NPs benefited to the sensing performance. Compared to pristine 3DIO WO3 sensor, the response of MOF derived 3DIO WO3/ZnO@Au sensor enhanced 6.5-folds (175 to 10 ppm H2S), the optimal working temperature dramatically decreased to 170 °C, and the actual detection limit extended to 50 ppb with a response of 8.5. The good selectivity and long-term stability of the sensor were also identified. The theoretical simulation indicated that improved conductivity, higher negative charge of O, and increased adsorption energies contributed to the excellent selectivity. Furthermore, the proposed sensor could distinguish the trace H2S concentration change in the exhaled breath environment. This work demonstrates an example of a simple and versatile method for high performance H2S gas sensor design, which is promising for exhaled breath biomarker determination.

Molecular Engineering of Hexaazatriphenylene Derivatives toward More Efficient Electron-Transporting Materials for Inverted Perovskite Solar Cells.

The electron-transporting material (ETM) in inverted perovskite solar cells (PSCs) plays important role in reducing hysteresis and realizing simple processing procedures, while the improvement of power conversion efficiency is limited by low electron mobility and weak perovskite/ETM interface interaction. In this work, three new ETMs (HAT-1, HAT-2, and HAT-3) were designed by introducing methoxyphenyl, imide, and naphthalene groups into the hexaazatriphenylene (HAT) skeleton, based on the ETM HATNASOC7 synthesized experimentally [Jen; Angew. Chem., Int. Ed. 2016, 55, 8999]. Theoretical calculations showed that the electron mobilities of HAT-1, HAT-2, and HAT-3 are 2.98, 3.79, and 13.21 times that of HATNASOC7, which is attributed to the increased C···C and O···H interactions in the newly designed ETMs. More importantly, the evidently decreased perovskite/ETM interface distances and the significantly increased adsorption energies revealed that the interface interactions were markedly enhanced with the newly designed ETMs by forming additional Pb···O interactions, which promote the electron injection. The deep understanding of perovskite/ETM interface properties sheds new light on the complex factors determining the PSC function and paves the way for the rational design of highly efficient and stable components for PSCs.

ATR-FTIR in Kretschmann configuration integrated with electrochemical cell as in situ interfacial sensitive tool to study corrosion inhibitors for magnesium substrates

Integrated attenuated total reflection – Fourier transform infrared spectroscopy (ATR-FTIR) – Electrochemical impedance spectroscopy (EIS) measurements were used to simultaneously follow chemisorption mechanisms of organic inhibitors as well as their corrosion inhibition efficiency towards magnesium based substrates. Four carboxylic compounds, i.e. 2,5-pyridinedicarboxylic acid (PDC), 3-methylsalicylic acid (MSA), sodium salicylate (SS) and fumaric acid (FA), were selected based on their promising inhibiting capacities and were all shown to chemisorb at the MgO/Mg(OH)2 surface by carboxylate bond formation. Orientation analysis using polarized infrared light showed that carboxylate bonds established using aliphatic carboxylate compound aligned perpendicular to the magnesium surface, whereas carboxylate bonds with aromatic compounds were oriented in plane with the magnesium surface. This different orientation is associated to the involvement of π-interactions in the MgO/Mg(OH)2 – aromatic carboxylate adsorption. Additionally, DFT calculations revealed that the addition of hetero-atoms (i.e. N or OH) in the molecular structure contributes to increased adsorption energies, indicating that next to carboxylate groups also these hetero-atoms are involved in interfacial interactions. Integrating the ATR-FTIR setup with an electrochemical cell allowing for simultaneous EIS measurements lead to two surface phenomena determining the inhibition efficiency. Surface hydroxylation processes on one hand forming a MgO/Mg(OH)2 layer on one hand, and the chemisorption of carboxylate compounds on the other hand. The inhibition efficiency was found to increase in following order: FA < PDC < MSA and was mainly associated to the formation of a MgO/Mg(OH)2 layer. SS was shown to act as a corrosion accelerator rather than a corrosion inhibitor. Despite its high sensitivity for water, both surface processes could be followed in situ by means of ATR-FTIR. Simultaneously, protective properties of the formed films could be quantified by means of EIS. Consequently, integrated ATR-FTIR – EIS methodology has shown to be highly valuable for gaining in-situ insights in the inhibition mechanism, while quantifying the inhibition efficiency. This was even possible for highly active metal substrate as magnesium, although further developments are suggested if one aims to quantify electrochemical constants related to corrosion and other surface processes measured at the low frequencies (i.e. < 1 Hz).

Nitrogen and Sulfur Vacancies in Carbon Shell to Tune Charge Distribution of Co6Ni3S8 Core and Boost Sodium Storage

AbstractRecently, the metal sulfide‐carbon nanocomposites have been suggested as a low‐cost alternative to lithium ion batteries, but commercial application is seriously hindered by their relatively inferior cyclic performance. Herein, N and S vacancies in an N,S co‐doped carbon (NSC) shell for anchoring a new bimetallic sulfide core of Co6Ni3S8 using Co‐Ni‐alginate biomass are introduced. The obtained Co6Ni3S8/carbon aerogels (Co6Ni3S8/NSCA) exhibit excellent sodium‐ion storage properties, high reversible capacity (568.1 mAh g−1 at 1 A g−1), and an excellent cycle stability (94.4% after 300 cycles). Density functional theory calculation results disclose that nitrogen and sulfur vacancies in the carbon shell can enhance the binding between the Co6Ni3S8 core and NSC shell, ensuring an improved structural and electrochemical stability. In addition, an increased adsorption energy of Na+ (−1.88 eV) and a decreased barrier energy for Na+ diffusion (0.46 eV) are observed indicating a fast Na+ diffusion process. The powder X‐ray diffraction refinement confirms that the lattice parameters of Co6Ni3S8 extend to 0.9972 nm compared with Co9S8 (0.9928 nm), suppressing the volume expansion in Na+ diffusion processes.

A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry

In this paper we present a DFT investigation on the structure and energetics of (√3 × 2√3)R30° high coverage SAMs of n-alkanethiols up to twelve carbon atoms on a clean Au(111) surface. The surface was found to be more reconstructed for longer chains, although a surface reconstruction plateau was reached for decanethiol SAMs. The geometry was suggested to be dictated by steric effects and van der Waals interactions between the adsorbates resulting in a specific adsorption configuration. Furthermore, the increasing adsorption energy per thiol molecule is due to the increasing van der Waals forces between the adsorbates. In conclusion a more stable monolayer was obtained with increasing adsorbate chain length. In other words a subtle balance between interchain interactions and surface reconstruction is at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry.

Enhancement in the Selectivity and Sensitivity of Ni and Pd Functionalized MoS2 Toxic Gas Sensors

Atmospheric pollution is one of the major aspects of concern which led to the research of sensors for the detection of toxic gases. The supreme surface-to-volume ratio makes two-dimensional MoS2 a promising material to be used as an electronic sensor. Here, we demonstrate the fabrication of a high-performance gas sensor based on atomic-layered MoS2 nanoflakes synthesized by a facile hydrothermal process. Structural and morphological studies confirmed the formation of few-layered phase pure hexagonal MoS2 nanoflakes. The results demonstrate that the Pd-MoS2 layers exhibited a very high relative response to NO gas (700%) at 2 ppm concentration with a minimum NO detection limit of 0.1 ppm and Ni-MoS2 demonstrated a relative response of 80% towards H2S gas with a limit of detection of 0.3 ppm with good repeatability and selectivity, owing to the increased adsorption energy of NO on Pd-MoS2 and H2S on Ni-MoS2 through the formation of PdNOx and NiS2 complexes respectively. The improved sensing performance of this MoS2-based sensor also suggests the great potential and possibility of MoS2 related 2D materials and its combinations for the development of futuristic highly sensitive nanosized gas sensors suitable for anti-pollution automotive system and as volatile biomarkers.

The interface adhesion of CaAlSiN3: Eu2+ phosphor/silicone used in light-emitting diode packaging: A first principles study

The CaAlSiN3:Eu2+ red phosphor and its silicone/phosphor composite are very promising materials used in the high color rendering white light-emitting diode (LED) packaging. However, the reliabilities of CaAlSiN3:Eu2+ and its composite are still being challenged by phosphor hydrolysis at high humidity application condition. A fundamental understanding of the interface adhesion between silicone and CaAlSiN3:Eu2+ is significant for the developments and applications of this material. In this work, the mechanical properties of silicone/pristine CaAlSiN3:Eu2+ and silicone/hydrolyzed CaAlSiN3:Eu2+ composites are experimentally measured and compared firstly, in which both the tensile strength and Young’s modulus of composite are increased after the hydrolysis reaction. Then, the first principles Density Functional Theory (DFT) calculations are used to investigate the adhesion behaviors of the silicone molecular on both the pristine and the hydrolyzed CaAlSiN3[0 1 0] at atomic level. The results show that: (1) The silicone molecular is weakly adsorbed on the pristine CaAlSiN3[0 1 0] via Van der Waals (vdW) interactions, while silicone molecular is much stronger absorbed on the hydrolyzed CaAlSiN3[0 1 0] due to the formation of hydrogen bonding at the interface; (2) The transient state calculations indicate that the sliding energy barrier of silicone on the hydrolyzed CaAlSiN3[0 1 0] is higher than that on the pristine one, as the increased adsorption energy and surface roughness. Generally, the findings in this paper can guide the phosphor selection, storage and process in LED packaging, and also assist in improving the reliability design of LED package used in high moisture condition.

Adsorption Characteristics of Gas Molecules (H2O, CO2, CO, CH4, and H2) on CaO-Based Catalysts during Biomass Thermal Conversion with in Situ CO2 Capture

Biomass thermochemical conversion with in situ CO2 capture is a promising technology in the production of high-quality gas. The adsorption competition mechanism of gas molecules (H2O, CO2, CO, CH4, and H2) on CaO-based catalyst surfaces was studied using density functional theory (DFT) and experimental methods. The adsorption characteristics of CO2 on CaO and 10 wt % Ni/CaO (100) surfaces were investigated in a temperature range of 550–700 °C. The adsorption energies were increased and then weakened, reaching their maximum at 650 °C. The simulation results were verified by CO2 temperature-programmed desorption (CO2-TPD) experiments. By the density of states and Mulliken population analysis, CaO doped with Ni caused a change in the electronic structure of the Osurf atom and decreased the C–O bond stability. The molecular competition mechanism on the CaO-based catalyst surface was identified by DFT simulation. As a result, the adsorption energies decreased in the following order: H2O &gt; CO2 &gt; CO &gt; CH4 &gt; H2. The increase of CO2 adsorption energy on the 10 wt % Ni/CaO surface, compared with the CaO surface, was the largest among those of the studied molecules, and its value increased from 1.45 eV to 1.81 eV. Therefore, the 10 wt % Ni/CaO catalyst is conducive to in situ CO2 capture in biomass pyrolysis.

TM-CmHm organometallics (TM=Fe, Co, Ni, Cu, Zn and m=4, 5, 6) for highly efficient Pt-free catalytic activation of O2 molecule

The interaction between oxygen molecule (O2) and organometallic compounds has always been an interesting research topic because O2 plays a benchmark role for demonstrating the activity level of the organometallic-based catalysts. In this work, the effect of various transition metals (TMs) on the interaction between O2 and TM-CmHm organometallic compounds is investigated using density functional theory (DFT) calculations. Our results show that the TM decoration enhances the reactivity of CmHm, however, it is more effective in the case of Zn-decorated on the CmHm systems. Also, the O2 adsorption energy and O–O bond length activation is considerably changed with changing the TM atoms in the TM-CmHm organometallics compounds. Consistent with the prediction of chemical hardness descriptors, the best catalytic activity toward O2 activation is related to the Zn-decorated on CmHm systems. The Zn-CmHm organometallic compounds strengthen the interaction between O2 and Zn atom, resulting in increased adsorption energy; the corresponding O–O bond length is also elongated. Moreover, the energy barrier of the O2 activation on the Zn-C6H6 is less than 0.50 eV, representing that the reaction can proceed easily at room temperature. Because the bond length of the O2 correlates with its catalytic activation, the results can provide a new application of organometallic-based catalysts.

Tuning of adsorption energies of CO2 and CH4 in borocarbonitrides BxCyNz: A first-principles study

We present density functional theory based calculations with semiempirical dispersion (DFT-D) analysis of CO2, CH4, N2 and H2 adsorption at various sites of 2-dimensional BCN with various chemical ordering of B, C and N and also on graphene and C-BN arm-chair interface of BC2N having graphene and BN domains. We find BCN and BC2N shows greater ability to absorb these gases as compared to graphene. CO2 binds strongly as compared to other gases with optimum storage of 44 wt% for a monolayer of BCN. A significant new result is that when BC2N sheets are doped with boron they show significant increase in adsorption energies for CO2 and CH4. Through the present work, we propose a way to tune adsorption energies of CO2 and CH4 by changing the doping concentration of boron.

Organometallic compound as an efficient catalyst toward oxygen reduction reaction

The interaction between oxygen molecule (O2) and organometallic compounds has always been an interesting research topic because O2 plays a benchmark role for demonstrating activity level of the organometallic-based catalysts. In this work, the effect of various transition metals (TMs) on the interaction between O2 and TM-CmHm organometallic compounds is investigated using density functional theory (DFT) calculations. Our results show that the TM decoration enhances the reactivity of CmHm, however, it is more effective in the case of Sc-decorated on the CmHm systems. In addition, the O2 adsorption energy and OO bond length activation are considerably changed with changing the TM atoms in the TM-CmHm organometallics compounds. Consistent with the prediction of chemical hardness descriptors, the best catalytic activity toward O2 activation is related to the Sc-decorated on CmHm systems. The Sc-CmHm organometallic compounds strengthen the interaction between O2 and Sc atom, resulting in increased adsorption energy; the corresponding OO bond length is also elongated. Moreover, the energy barrier of the O2 activation on the Sc-C6H6 is less than 0.50 eV, representing that the reaction can proceed easily at room temperature. Because the bond length of the O2 correlates with its catalytic activation, the results can provide a new application of organometallic-based catalysts.

Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study.

Light mercaptans (R-SH, R = C1-C4) as volatile malodorous and toxic compounds were theoretically adsorbed on metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride (h-BN) nanosheets to obtain the adsorption energies of the mercaptans and electronic structures of the sheets before and after adsorption using the density functional theory method. The results indicate that doping B/N vacancy h-BN sheets with the metals decreased Eg compared to the pristine h-BN. Adsorption energies showed strong chemisorption of light mercaptans over metal doped h-BN. It is found that by increasing the alkyl chain in mercaptan the adsorption energy increases. Charge analysis and study of the correlation between variation of charge in the sulfur atom and the adsorption energy of mercaptan are presented.