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Defect regulated MoTe2 monolayers for detecting gases from thermal runaway decomposition in lithium-ion batteries and the effect of applied electric field: A DFT study
作者Yu Yang; Kelin Hu; Jing Zhang; Lang Zhang; Hang Huo; Gang Lv
作者单位College of Electrical Engineering, Guizhou University, Guiyang 550025, China; Extra High Voltage Power Transmission Company Guiyang Bureau of China Southern Power Grid Co., Ltd., Guiyang 550081, China
Theoretical design and evaluation of Li-decorated KT-graphene as a hydrogen storage material
作者Yuyan Xia; Zilin Chen; Ruolan Li; Xinlu Cheng; Huadong Zeng
作者单位School of Materials and New Energy, South China Normal University, Shanwei 516625, PR China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, PR China
Dynamic stability and hydrogen storage potential of tetragonal phase CsAH₃ (a = in, Ga, Al, Sn) perovskites hydrides: A first-principles study
作者Muhammad Shahzad; Shabir Ali; Awatif Alshamari; Abdullah Almohammedi; Zahra Bayhan
作者单位Solar Energy Research Institute Yunnan Normal University, Kunming, Yunnan 650500, PR China; School of Materials Science and Engineering, Hainan University, Haikou, 570228, China; Department of Physics, College of Science, Northern Border University, Arar, Saudi Arabia; Department of Physics, Faculty of Science, Islamic University of Madinah, Madinah, Saudi Arabia; Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia
Electronic structure engineering of g-C₃N₄ 2D layer via Na and Zn adsorption: a first-principles investigation
作者S.V. Prabhakar Vattikuti; R. Sunitha; Venkata Naga kishore Thota; Rajavaram Ramaraghavulu; Godumala Mallesham; M. Chandra Sekhar
作者单位School of Mechanical Engineering, College of Engineering, Yeungnam University, 280 Daehak-ro, Gyeongsan, Gyeongbuk, Republic of Korea; Department of Physics, School of Applied Sciences, REVA University, Bangalore 560064, India; Bradley University, Peoria, IL, USA; School of Engineering, Anurag University, Ghatkesar, Hyderabad, Telangana 500088, India; Department of Physics, Madanapalle Institute of Technology and Science, Deemed to be University, Madanapalle 517325, India
NiO and CuO modification on the surface of WS2 nanosheets for enhanced adsorption and sensing of the toxic gas molecules: A first principles study
作者Qamar Abuhassan; Kamel A. Saleh; Elaf H. Adab; G. PadmaPriya; S. Supriya; Subhashree Ray; Renu Sharma; Mutabar Latipova; Dilfuza Begmatova; Nazira Madatova; Mohammad Alsharef
作者单位Department of Pharmaceutics and Pharmaceutical Technology, School of Pharmacy, University of Jordan, Amman 11942, Jordan; Faculty of Allied Medical Sciences, Hourani Center for Applied Scientific Research, Al-Ahliyya Amman University, Amman, Jordan; Al-Zahrawi University, Karbala, Iraq; Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, India; Department of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India; Department of Biochemistry, IMS and SUM Hospital, Siksha 'O' Anusandhan, Bhubaneswar, Odisha 751003, India; Department of Chemistry, University Institute of Sciences, Chandigarh University, Mohali, Punjab, India; National Research University TIIAME, Kori Niyoziy 39, Tashkent 100000, Uzbekistan; National University of Uzbekistan, Tashkent 100174, Uzbekistan; The Department of Pharmaceutical and Chemistry, Alfraganus University, Tashkent 100190, Uzbekistan; Department of Electrical Engineering, College of Engineering, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia; University of Tashkent for Applied Sciences, Str. Gavhar 1, Tashkent 100149, Uzbekistan; Research Center of Basic Sciences, Engineering and High Altitude, Taif University, Taif, Saudi Arabia
Halogen-substitution effects on structural, mechanical, electronic, optical, and thermoelectric properties of double perovskites Na2InGaX6 (X=F,Br) for green energy applications: A DFT insight
作者Md Joynadul Hosain; Muhammad Ahmed; Rida Fatima; Erik O. Shalenov; Gulnaz K. Toleubay; Madina M. Seisembayeva
作者单位Graduate School of Natural Science and Technology, Kanazawa University, Kakuma-machi, Kanazawa, Ishikawa 920-1192, Japan; Department of General Physics, Satbayev University, Almaty 050013, Kazakhstan; Department of Materials Science, Nanotechnology and Engineering Physics, Satbayev University, Almaty 050013, Kazakhstan; Department of Plasma Physics, Nanotechnology and Computer Physics, al-Farabi Kazakh National University, Almaty 050040, Kazakhstan
First principles investigation of CsMnF4 layered perovskite-like structure for optoelectronic and mechanical applications
作者Maitha D. El-Muraikhi; Essam S. Yasin; Ahmad I. Ayesh
作者单位Department of Physics and Materials Sciences, College of Arts and Sciences, Qatar University, P.O. Box 2713, Doha, Qatar
Tuning the electronic and mechanical properties of SrCa2XH8 (X = Fe, Co, Mn) quaternary hydrides for hydrogen storage: A first-principles study
作者Abdelghafour El Mekkaouy; Beriham Basha; Rodouan Touti; Norah Mobarak Farhan; Adil Moutaouaffiq; M.S. Al-Buriahi; Oumayma Eddahmani; Abdellah Tahiri
作者单位Laboratory of Advanced Materials and Applications (LM2A), Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, B.P. 1796 Fez-Atlas, Morocco; Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia; Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia; Department of Physics, Sakarya University, Sakarya, Turkey; Laboratory of Innovation in Science, Technology and Modeling (LISTM), Faculty of Sciences, Chouaïb Doukkali University (UCD), El Jadida 24000, Morocco
DFT-based exploration of formaldehyde (CH2O) sensing using first-row transition metal-encapsulated B36N36 nanocages
作者Ehsan Shakerzadeh; Savaş Kaya; Tarun Yadav; Emre Can Buluz
作者单位Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran; Department of Chemistry, Faculty of Science, Sivas Cumhuriyet University, 58140 Sivas, Turkey; School of Advanced Engineering, University of Petroleum and Energy Studies, Dehradun 248007, India; Department of Physics, Institute of Science, Ege University, Izmir, Turkey
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