Pub Date : 2025-02-13DOI: 10.1016/j.cplett.2025.141965
M.A. Nadeem , H. Idriss
The work addresses one of the fundamentals of photocatalytic reactions, the fate of conduction-band (CB) electrons of a photo-excited TiO2-anatase. Some of these CB-electrons are self-trapped as large-polarons. We have studied by Infrared-spectroscopy these polarons upon UV-excitation in the presence and absence of O2. Moreover, the effect of CB-electrons on chemical reactions was investigated by temperature-programmed-desorption. Over the non-irradiated TiO2, the dehydration and oxidation products dominated, while over that prior UV-irradiated in the presence of ethanol the dehydrogenation product increased and the oxidation pathway was partly suppressed. These changes are attributed to CB-electrons that made the near-surface more metallic.
{"title":"Temperature programmed desorption study of pre-irradiated TiO2 anatase in the presence of ethanol. Effect of conduction band electrons on reaction selectivity","authors":"M.A. Nadeem , H. Idriss","doi":"10.1016/j.cplett.2025.141965","DOIUrl":"10.1016/j.cplett.2025.141965","url":null,"abstract":"<div><div>The work addresses one of the fundamentals of photocatalytic reactions, the fate of conduction-band (CB) electrons of a photo-excited TiO<sub>2</sub>-anatase. Some of these CB-electrons are self-trapped as large-polarons. We have studied by Infrared-spectroscopy these polarons upon UV-excitation in the presence and absence of O<sub>2</sub>. Moreover, the effect of CB-electrons on chemical reactions was investigated by temperature-programmed-desorption. Over the non-irradiated TiO<sub>2</sub>, the dehydration and oxidation products dominated, while over that prior UV-irradiated in the presence of ethanol the dehydrogenation product increased and the oxidation pathway was partly suppressed. These changes are attributed to CB-electrons that made the near-surface more metallic.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141965"},"PeriodicalIF":2.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-13DOI: 10.1016/j.cplett.2025.141955
Ching-Han Hu
Singlet oxygen resulted from the self-reactions of peroxyl radicals were studied using quantum chemistry. We investigated methyl, ethyl, allyl and pentadienyl groups. By comparison, formation of tetraoxides from allyl and pentadienyl peroxyl radicals are more exergonic than those of methyl and ethyl groups. Furthermore, the reactions involving allyl and pentadienyl groups have lower reaction barriers for hydrogen abstraction. The reaction products of allyl and pentadienyl peroxyls are lower in energy. The negligible spin-orbit coupling indicates that intersystem crossing of the intermediate to the triplet state is unlikely. The extent of unpaired electrons of the molecular species were investigated.
{"title":"Quantum chemistry study for the generation of singlet oxygen from the self-reaction of peroxyl radicals","authors":"Ching-Han Hu","doi":"10.1016/j.cplett.2025.141955","DOIUrl":"10.1016/j.cplett.2025.141955","url":null,"abstract":"<div><div>Singlet oxygen resulted from the self-reactions of peroxyl radicals were studied using quantum chemistry. We investigated methyl, ethyl, allyl and pentadienyl groups. By comparison, formation of tetraoxides from allyl and pentadienyl peroxyl radicals are more exergonic than those of methyl and ethyl groups. Furthermore, the reactions involving allyl and pentadienyl groups have lower reaction barriers for hydrogen abstraction. The reaction products of allyl and pentadienyl peroxyls are lower in energy. The negligible spin-orbit coupling indicates that intersystem crossing of the intermediate to the triplet state is unlikely. The extent of unpaired electrons of the molecular species were investigated.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141955"},"PeriodicalIF":2.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-11DOI: 10.1016/j.cplett.2025.141963
G.D. Dwivedi , H. Chou
SrRuO3 and Sr3Ru2O7 are members of Ruddlesden-Popper (R-P) series. SrRuO3 is a ferromagnetic metal whereas Sr3Ru2O7 is a paramagnetic metal. We have synthesized SrRuO3-Sr3Ru2O7 composite systems and have studied the magnetic, Fermi liquid, non-Fermi liquid behavior and electronic structures of these systems. We observed that magnetization decreases and resistivity increases with increase in Sr3Ru2O7 phase, while the Curie temperature did not show any significant change. Moreover, we observed that Fermi-liquid behavior of SrRuO3 is mostly dominant below 38 K in pure SrRuO3. With increase in Sr3Ru2O7 phase the Fermi-liquid region slightly reduced to below 33 K, whereas the non-Fermi liquid region remained unchanged.
{"title":"Study of magnetic properties, Fermi liquid, and non-Fermi liquid behavior of SrRuO3-Sr3Ru2O7 composite systems","authors":"G.D. Dwivedi , H. Chou","doi":"10.1016/j.cplett.2025.141963","DOIUrl":"10.1016/j.cplett.2025.141963","url":null,"abstract":"<div><div>SrRuO<sub>3</sub> and Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> are members of Ruddlesden-Popper (R-P) series. SrRuO<sub>3</sub> is a ferromagnetic metal whereas Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> is a paramagnetic metal. We have synthesized SrRuO<sub>3</sub>-Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> composite systems and have studied the magnetic, Fermi liquid, non-Fermi liquid behavior and electronic structures of these systems. We observed that magnetization decreases and resistivity increases with increase in Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> phase, while the Curie temperature did not show any significant change. Moreover, we observed that Fermi-liquid behavior of SrRuO<sub>3</sub> is mostly dominant below 38 K in pure SrRuO<sub>3</sub>. With increase in Sr<sub>3</sub>Ru<sub>2</sub>O<sub>7</sub> phase the Fermi-liquid region slightly reduced to below 33 K, whereas the non-Fermi liquid region remained unchanged.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141963"},"PeriodicalIF":2.8,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We performed pulse radiolysis of open-formed diarylethenes (o-DAEs) in organic solvents, and observed the transient absorption spectra. In dichloroethane and DMF, absorption spectra of the radical cations and anions, respectively, were obtained. They decayed in hundreds microsecond, and no residual absorption spectra were obtained. From these facts, the absence of the ring-closing reaction via the radical ions was inferred. Radiolysis of o-DAEs in benzene demonstrated occurrence of ring-closing reaction to the ring-closed DAEs (c-DAE), indicating that the triplets are reactive for ring-closing. The conformational relaxation processes in c-DAEs were observed, and the rates were determined.
{"title":"Pulse radiolysis studies of open-formed diarylethenes in organic solvent: Does the radiochromism proceed in radical ions and triplet state?","authors":"Minoru Yamaji , Sachiko Tojo , Yasuko Osakada , Mamoru Fujitsuka","doi":"10.1016/j.cplett.2025.141945","DOIUrl":"10.1016/j.cplett.2025.141945","url":null,"abstract":"<div><div>We performed pulse radiolysis of open-formed diarylethenes (o-DAEs) in organic solvents, and observed the transient absorption spectra. In dichloroethane and DMF, absorption spectra of the radical cations and anions, respectively, were obtained. They decayed in hundreds microsecond, and no residual absorption spectra were obtained. From these facts, the absence of the ring-closing reaction via the radical ions was inferred. Radiolysis of o-DAEs in benzene demonstrated occurrence of ring-closing reaction to the ring-closed DAEs (c-DAE), indicating that the triplets are reactive for ring-closing. The conformational relaxation processes in c-DAEs were observed, and the rates were determined.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141945"},"PeriodicalIF":2.8,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-11DOI: 10.1016/j.cplett.2025.141954
Vahid Najafi , Mohammad Hossein Ehsani , Rouhollah Azimirad
In the present study, the effects of Acetylene gas in single-stage carbonization on the pore structures and supercapacitor performances of Zeolitic Imidazolate Framework (ZIF-8) derived porous carbons were investigated. The analysis demonstrated that when hydrocarbon gas was flowing, the final ZIF-derived products had a more appropriate degree of graphitization due to modifications in the carbonation kinetics. Moreover, the enhancement of specific surface area indicated that the incorporation of acetylene gas into the carbonization atmosphere could possibly prevent structural collapse. The promotion of the mesoporous structure increased surface area from 846 m2.g−1 for the reference sample to 1720 m2.g−1 for ZIF-derived samples were exposed to 20 sccm of acetylene (ZAC-20). To examine the capacitive performance, all ZIF-derived carbons were employed as the electrode material. The results demonstrate that the ZAC-20 sample attained a capacitance of 292.6 F.g−1 at an applied current density of 0.25 A.g−1. This value represents an enhancement of approximately 63 % in comparison with the carbonized sample that was not exposed to acetylene. Furthermore, an assembled symmetrical supercapacitor comprising ZAC-20 as both electrodes demonstrates energy densities of 10.62 and 3.59 W.h.kg−1 at power densities of 162.6 and 13,000 W.kg−1, respectively.
{"title":"ZIF-8 derived porous carbon material with improved specific surface area for supercapacitor application","authors":"Vahid Najafi , Mohammad Hossein Ehsani , Rouhollah Azimirad","doi":"10.1016/j.cplett.2025.141954","DOIUrl":"10.1016/j.cplett.2025.141954","url":null,"abstract":"<div><div>In the present study, the effects of Acetylene gas in single-stage carbonization on the pore structures and supercapacitor performances of Zeolitic Imidazolate Framework (ZIF-8) derived porous carbons were investigated. The analysis demonstrated that when hydrocarbon gas was flowing, the final ZIF-derived products had a more appropriate degree of graphitization due to modifications in the carbonation kinetics. Moreover, the enhancement of specific surface area indicated that the incorporation of acetylene gas into the carbonization atmosphere could possibly prevent structural collapse. The promotion of the mesoporous structure increased surface area from 846 m<sup>2</sup>.g<sup>−1</sup> for the reference sample to 1720 m<sup>2</sup>.g<sup>−1</sup> for ZIF-derived samples were exposed to 20 sccm of acetylene (ZAC-20). To examine the capacitive performance, all ZIF-derived carbons were employed as the electrode material. The results demonstrate that the ZAC-20 sample attained a capacitance of 292.6 F.g<sup>−1</sup> at an applied current density of 0.25 A.g<sup>−1</sup>. This value represents an enhancement of approximately 63 % in comparison with the carbonized sample that was not exposed to acetylene. Furthermore, an assembled symmetrical supercapacitor comprising ZAC-20 as both electrodes demonstrates energy densities of 10.62 and 3.59 <span><span>W.h.kg</span><svg><path></path></svg></span><sup>−1</sup> at power densities of 162.6 and 13,000 W.kg<sup>−1</sup>, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141954"},"PeriodicalIF":2.8,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419584","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-10DOI: 10.1016/j.cplett.2025.141959
Na Cao , Huiling Du , Jie Lu , Zhuo Li , Qian Qiang , Hai Lu
Lithium metal batteries (LMBs) demonstrate significant potential as high-energy-density storage devices. However, their practical application is hindered by challenges such as lithium dendrite formation, flammability, and the limited operating temperature range of commercial carbonate electrolytes. To address the issue, we developed a localized highly concentrated electrolyte (LHCE) using an ionic liquid as the solvent. The LHCE exhibits non-flammability, a wide operating temperature range (−30 to 70 °C), and forms a rigid, highly ion-conductive solid electrolyte interphase (SEI), which significantly enhances the cycling stability of LMBs.
{"title":"Designing ionic liquid electrolytes for a rigid and Li+-conductive solid electrolyte interface in high performance lithium metal batteries","authors":"Na Cao , Huiling Du , Jie Lu , Zhuo Li , Qian Qiang , Hai Lu","doi":"10.1016/j.cplett.2025.141959","DOIUrl":"10.1016/j.cplett.2025.141959","url":null,"abstract":"<div><div>Lithium metal batteries (LMBs) demonstrate significant potential as high-energy-density storage devices. However, their practical application is hindered by challenges such as lithium dendrite formation, flammability, and the limited operating temperature range of commercial carbonate electrolytes. To address the issue, we developed a localized highly concentrated electrolyte (LHCE) using an ionic liquid as the solvent. The LHCE exhibits non-flammability, a wide operating temperature range (−30 to 70 °C), and forms a rigid, highly ion-conductive solid electrolyte interphase (SEI), which significantly enhances the cycling stability of LMBs.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141959"},"PeriodicalIF":2.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-10DOI: 10.1016/j.cplett.2025.141931
Xin Zhang , Chen Wu , Zihang Shi , Na Wang , Yongan Niu
NiFe LDHs/MXene composites are preliminarily prepared by the hydrothermal method. Then, Ni nanoparticles/LDHs/MXene ternary composites are formed by in-situ reduction by NaBH4 in liquid phase. Interfacial morphology and structure of Ni/LDHs/MXene composites are investigated by SEM, XRD, and XPS. For catalytic hydrogenation of p-nitrophenol (4-NP), the catalytic apparent rate (Kapp) of Ni/LDHs/MXene-4 sample can reach to 175.5 s−1·g−1 and the actual conversion rate is close to 100 % after 9 min. As a recyclable catalyst, the stability of catalytic hydrogenation can remain about 94.1 % after 7 cycles. These ternary composites may be potentially applied in the pharmaceutical intermediates and catalytic conversion.
{"title":"Ni nanoparticles/NiFe LDHs/MXene ternary composites for catalytic hydrogenation of p-Nitrophenol","authors":"Xin Zhang , Chen Wu , Zihang Shi , Na Wang , Yongan Niu","doi":"10.1016/j.cplett.2025.141931","DOIUrl":"10.1016/j.cplett.2025.141931","url":null,"abstract":"<div><div>NiFe LDHs/MXene composites are preliminarily prepared by the hydrothermal method. Then, Ni nanoparticles/LDHs/MXene ternary composites are formed by in-situ reduction by NaBH<sub>4</sub> in liquid phase. Interfacial morphology and structure of Ni/LDHs/MXene composites are investigated by SEM, XRD, and XPS. For catalytic hydrogenation of p-nitrophenol (4-NP), the catalytic apparent rate (K<sub>app</sub>) of Ni/LDHs/MXene-4 sample can reach to 175.5 s<sup>−1</sup>·g<sup>−1</sup> and the actual conversion rate is close to 100 % after 9 min. As a recyclable catalyst, the stability of catalytic hydrogenation can remain about 94.1 % after 7 cycles. These ternary composites may be potentially applied in the pharmaceutical intermediates and catalytic conversion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"866 ","pages":"Article 141931"},"PeriodicalIF":2.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-09DOI: 10.1016/j.cplett.2025.141935
Dongyu Zheng , Kun Wang , Xudong Zhang , Feng Wang , Bin Liu
In this work, first-principles simulations were used to examine the structural, electrical and optical characteristics of the doping of transition metal atoms for Al4C3. The effects of Hf, Sc, Ti and Zr on the mechanical, electronic and optical properties of Al4C3 were further studied. The mechanical and dynamic stability of Al4C3 was verified by elastic constants (Cijs) and phonon dispersions. Because the elastic constants satisfy the Bonn stability criterion and the phonon spectrum has no imaginary frequency in the Brillouin zone. The doping of transition metal atoms will lead to the deterioration of the mechanical properties of Al4C3 system, but the ductility of the system is enhanced. In addition, the addition of Hf, Sc, Ti and Zr can improve the electronic transition between the valence band and the conduction band, enhance the conductivity of Al4C3. In particular, through the analysis of the energy loss function, the alloying elements Hf, Sc, Ti, and Zr enhance the optical storage capabilities of Al4C3.
{"title":"The influence of Zr, Hf, Ti and Sc on the lattice vibration, mechanical, tensile stress-strain, electronic and optical properties of Al4C3 from first-principles calculations","authors":"Dongyu Zheng , Kun Wang , Xudong Zhang , Feng Wang , Bin Liu","doi":"10.1016/j.cplett.2025.141935","DOIUrl":"10.1016/j.cplett.2025.141935","url":null,"abstract":"<div><div>In this work, first-principles simulations were used to examine the structural, electrical and optical characteristics of the doping of transition metal atoms for Al<sub>4</sub>C<sub>3</sub>. The effects of Hf, Sc, Ti and Zr on the mechanical, electronic and optical properties of Al<sub>4</sub>C<sub>3</sub> were further studied. The mechanical and dynamic stability of Al<sub>4</sub>C<sub>3</sub> was verified by elastic constants (C<sub>ij</sub>s) and phonon dispersions. Because the elastic constants satisfy the Bonn stability criterion and the phonon spectrum has no imaginary frequency in the Brillouin zone. The doping of transition metal atoms will lead to the deterioration of the mechanical properties of Al<sub>4</sub>C<sub>3</sub> system, but the ductility of the system is enhanced. In addition, the addition of Hf, Sc, Ti and Zr can improve the electronic transition between the valence band and the conduction band, enhance the conductivity of Al<sub>4</sub>C<sub>3</sub>. In particular, through the analysis of the energy loss function, the alloying elements Hf, Sc, Ti, and Zr enhance the optical storage capabilities of Al<sub>4</sub>C<sub>3</sub>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141935"},"PeriodicalIF":2.8,"publicationDate":"2025-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-07DOI: 10.1016/j.cplett.2025.141930
Kun Wang , Xudong Zhang , Feng Wang
Al-Ti-N nitrides have drawn much more interest in recent years. The study used first-principles calculations within density functional theory (DFT) to investigate the physical properties of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides. We demonstrated the thermodynamic stability and mechanical stability of AlTi4N3, AlTi2N, AlTi3N and Al2Ti3N2 by the formation enthalpies and elastic constants. According to Poisson's ratio, AlTi3N (0.387) and Al2Ti3N2 (0.307) are ductile, AlTi2N (0.236) and AlTi4N3 (0.135) are brittle. The most anisotropic phase is AlTi4N3, as evidenced by the two-dimensional projection of bulk, shear and Young's modulus and the 3D surface structures. The anisotropy order is as follows: AlTi4N3 > AlTi3N > Al2Ti3N2 > AlTi2N. The hardness of AlTi2N is 15.74GPa, which is the highest among the four nitrides. The hardness of AlTi3N is the lowest, which is 2.38 GPa. Moreover, from the Debye temperature, AlTi2N has the highest Debye temperature, indicating the strongest bond strength and highest hardness. The Gibbs free energy of the material is negatively correlated with temperature. Among these nitrides, Al2Ti3N2 has the smallest Gibbs free energy and has excellent formation ability.
{"title":"First-principles investigations on the elastic properties, thermodynamic properties, electronic structures and anisotropy sound velocity of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides","authors":"Kun Wang , Xudong Zhang , Feng Wang","doi":"10.1016/j.cplett.2025.141930","DOIUrl":"10.1016/j.cplett.2025.141930","url":null,"abstract":"<div><div>Al-Ti-N nitrides have drawn much more interest in recent years. The study used first-principles calculations within density functional theory (DFT) to investigate the physical properties of AlTi<sub>3</sub>N, AlTi<sub>2</sub>N, AlTi<sub>4</sub>N<sub>3</sub> and Al<sub>2</sub>Ti<sub>3</sub>N<sub>2</sub> ternary nitrides. We demonstrated the thermodynamic stability and mechanical stability of AlTi<sub>4</sub>N<sub>3</sub>, AlTi<sub>2</sub>N, AlTi<sub>3</sub>N and Al<sub>2</sub>Ti<sub>3</sub>N<sub>2</sub> by the formation enthalpies and elastic constants. According to Poisson's ratio, AlTi<sub>3</sub>N (0.387) and Al<sub>2</sub>Ti<sub>3</sub>N<sub>2</sub> (0.307) are ductile, AlTi<sub>2</sub>N (0.236) and AlTi<sub>4</sub>N<sub>3</sub> (0.135) are brittle. The most anisotropic phase is AlTi<sub>4</sub>N<sub>3</sub>, as evidenced by the two-dimensional projection of bulk, shear and Young's modulus and the 3D surface structures. The anisotropy order is as follows: AlTi<sub>4</sub>N<sub>3</sub> > AlTi<sub>3</sub>N > Al<sub>2</sub>Ti<sub>3</sub>N<sub>2</sub> > AlTi<sub>2</sub>N. The hardness of AlTi<sub>2</sub>N is 15.74GPa, which is the highest among the four nitrides. The hardness of AlTi<sub>3</sub>N is the lowest, which is 2.38 GPa. Moreover, from the Debye temperature, AlTi<sub>2</sub>N has the highest Debye temperature, indicating the strongest bond strength and highest hardness. The Gibbs free energy of the material is negatively correlated with temperature. Among these nitrides, Al<sub>2</sub>Ti<sub>3</sub>N<sub>2</sub> has the smallest Gibbs free energy and has excellent formation ability.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141930"},"PeriodicalIF":2.8,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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