Ngokokuqala ngqa, abacwaningi banciphise ama-kinetics we-mpxenes oxidation esikalini se-athomu

Isihloko Somthombo: Abacwaningi okokuqala kusuka ekuncishisweni kwe-athomu kwe-atomic of Mxenes Oxidation Kinetics

Muva nje, iqembu likaProferono uSolwazi Meng Xing, I-Lost Laboratory ye-New Battery Physics kanye nobuchwepheshe boMnyango Wezemfundo, I-Jilin University, yenze inqubekela phambili ebalulekile ekubalweni kwe-theoretical kokuziphatha kwe-oxidation metal carbides ezimbili / Nitrides / Carbon Nitrides (MXEENES), futhi imiphumela efanele yashicilelwa ku-inthanethi kumaJalimane afaka i-Chemistry ngoJuni 14, 2023.

Ngenxa yokuvuka kwayo okuphezulu kanye namaqembu acebile acebile, ama-mpxene asetshenziswa kabanzi emandleni, amadivayisi we-elekthronikhi, i-biomedicine kanye nezinye izinkambu. Kodwa-ke, ama-Mxene anciphisa kalula kwi-transition metal oxides ezindaweni ezimanzi noma ezixazululweni zamanzi, ezikhawulela ukusetshenziswa kwayo emikhakheni ehlukahlukene. Ngakho-ke, ukuhlanganisa izinto ze-MXenes ngokuqina okuphezulu kwamakhemikhali kuyinkinga esemqoka yesayensi okufanele ixazululwe ngokuphuthumayo.

Esifundweni, ithimba lokucwaninga laseMeng lenze ucwaningo lokubala lwe-Theoretical Plagment ekuziphatheni koxidation kohlelo olukhulu lwe-MXenes-Water. Ngokuhlanganisa ukufunda komshini ngezibalo zemigomo yokuqala, abacwaningi bathola ukumbumbuluzwa kwama-nanosecond ama-moleecular ama-dFT ngokunemba, futhi okokuqala ngqa inciphise inqubo ye-moines of the atomic, iveze uhlobo lokuwohloka kwe-expones oxidation okubonakalayo ngokuhlolwa. Indlela ye-oxidation ye-mpxene emvelweni emanzi noma ikhambi elinamanzi lalicacisiwe.

Abaphenyi bahlakulela umsebenzi ongaba khona wenethiwekhi ye-Neural ngohlelo lwamanzi eMXenes, olusebenza kahle kusethi yokuhlola, ngamaphutha anesikwele esingu-2.35mev / i-Atom ngamandla kuqhathaniswa nokubala kwe-DFT. Ukulingiswa kwe-MD ngokususelwa emsebenzini okungenzeka kuhambelana kakhulu nokulingiswa kwe-aimd kumsebenzi wokusabalalisa we-radial kanye nokuhlolwa kwempahla yendawo enamandla. Imiphumela ye-MD sekulingisa-uhlelo lwamanzi we-MXEESES-Water ikhombisa ukuthi ungqimba lwamanzi, ama-vertrical hydrogen ahlanganisa iyunithi ngalinye lama-molecule wamanzi, okukhawulelwe ukunyakaza kwama-molecule wamanzi, okuholela ekwandeni kwebanga eliphakathi Phakathi kwama-athomu wensimbi yenguquko kanye nama-athomu omoya-mpilo emanzini, futhi izinga le-monses oxidation lincipha ngokwanda kobukhulu bamanzi. Ngasikhathi sinye, i-oxidation of Mxene izokhipha ama-proton amahhala, azokwakha i-proton ejwayelekile enamanzi anamanzi, ngaleyondlela ebopha ukunyakaza kwama-molecule wamanzi, okwenza izinga le-oxidation le-mpxene lincipha ngokunyuka kwesikhathi. Ibanga elijwayelekile phakathi kwezinhlobo ezahlukene ze-athomu zensimbi ye-transition kanye nama-athomu omoya-mpilo emanzini, kanye namathuba okuba ama-adsorption akwa-adsorplis ama-molecule wamanzi ebusweni be-molenes eMXene.

Lokhu okutholakele okubalulekile kuhlinzeka ngokuholwa kwethiyori ngokuhlanganiswa kwezinto ezizinzile ze-mpxenes.