鐜頒唬紺句細瀵硅兘婧愰渶姹備嬌寰楀姹傚彲鎸佺畫銆佹竻媧佸拰楂樻晥鐜囩殑鑳芥簮鐢熶駭瓚婃潵瓚婇噸瑕併傜數瑙ｆ按鏄竴縐嶉珮鏁堢殑鍙寔緇敓鎴愭阿姘旂殑閫斿緞錛岃璁や負鏄湭鏉ュ彲鍐嶇敓鑳芥簮鐢熶駭銆佸偍瀛樺拰浣跨敤鐨勬湁鏁堟柟娉曘侽xygen evolution reaction錛圤ER錛変綔涓虹數瑙ｆ按鐨勯槾鏋佸弽搴旀槸鎻愰珮鐢佃В鍒舵阿鐨勫叧閿弽搴斻傜洰鍓嶅崟鍘熷瓙鍌寲鍓傚洜鍏跺叿鏈夌櫨鍒嗙櫨鍒╃敤鐜囷紝鍧囦竴鎬у拰閫夋嫨鎬ц璁や負鏄渶鏈夋晥鐨凮ER鍌寲鍓傦紝鍥犳錛屽埗澶囩ǔ瀹氱殑楂樺偓鍖栨晥鐜囧崟鍘熷瓙鍌寲鍓傚叿鏈夐噸瑕佹剰涔夈傜劧鑰岋紝鐢變簬瀵逛笉鍚岄噾灞炲崟鍘熷瓙鐨勫艦鎴愭満鐞嗭紝鍌寲鎬ц兘絳夐棶棰樼殑鎺㈢┒涓嶈凍錛岀畝鍗曞強浣庢垚鏈埗澶囩ǔ瀹氱殑鍗曞師瀛愬偓鍖栧墏鎴愪負褰撳墠鍌寲棰嗗煙鐨勯噸澶ф寫鎴樸?br />
椹噷鍏板ぇ瀛︽潕鑵炬暀鎺堣棰樼粍鎻愬嚭浜嗕竴縐嶅熀浜庣涓鎬у師鐞嗚綆楀拰鎷撴墤緇撴瀯鏈哄櫒瀛︿範鐨勫崟鍘熷瓙鍌寲鍓傝璁℃柟妗堛傝鏂規涓嶄粎涓虹悊鎬ч夋嫨騫跺埗澶囪繃娓￠噾灞炲厓绱犲崟鍘熷瓙鍌寲鍓傛彁渚涗簡鐞嗚鎸囧錛岃繕瀵瑰崟鍘熷瓙鍌寲鍓傛ц兘璇勪及鐨勯熷害姣斿崟綰氳繃 DFT璁＄畻蹇?3涓囧嶃傝繖縐嶈秴楂樻晥鐨勮璁℃柟妗堜嬌寰楀鎵鏈夎繃娓￠噾灞炲崟鍘熷瓙鐨勭數鍌寲媧繪ц繘琛屽叏闈㈤嫻嬪拰璇勪及鎴愪負鍙兘錛屼粠鑰屼負鍗曞師瀛愬偓鍖栧墏鐨勮璁℃彁渚涗簡鍓嶆墍鏈湁鐨勭悊鎬ф寚瀵箋傜浉鍏沖伐浣滀互鈥淢achine learning accelerated prediction of overpotential of oxygen evolution reaction of single atom catalysts鈥濅負棰橈紝鍦ㄧ嚎鍙戣〃浜庛奿Science銆嬶紝騫惰閫変負2021騫?鏈堜喚鐨勬湡鍒婂皝闈€?br />
I 閲戝睘鍗曞師瀛愮殑OER鍌寲鎬ц兘
璇ョ爺絀跺洟闃熷埄鐢―FT鏂規硶璁＄畻浜?5縐嶉噾灞炲師瀛愬垎鍒湪鍗曠┖浣嶅拰鍙岀┖浣嶇己闄峰鐨凮ER鎬ц兘銆傛牴鎹浘1A鐨凮ER鍙嶅簲榪囩▼璁＄畻浜嗗弽搴斾腑闂翠綋錛孫錛孫H錛屽拰OOH鍦ㄩ噾灞炰笂鐨勫惛闄勮兘錛屽茍璁＄畻鍏惰繃鐢靛娍錛屾牴鎹繃鐢靛娍鐨勫ぇ灝忓垽鏂叾鍌寲鎬ц兘錛堝浘1B-E錛夈?br />
鍥? 15縐嶉噾灞炲師瀛愬垎鍒湪鍗曠┖浣嶅拰鍙岀┖浣嶇己闄峰鐨凮ER鍌寲榪囩數鍔?
II 鍩轟簬鎷撴墤緇撴瀯鐨勬満鍣ㄥ涔犳柟娉?/strong>
涓轟簡鍏嬫湇DFT鏂規硶鈥滆綆楀懆鏈熼暱鈥濄佲滃崰鐢ㄨ綆楄祫婧愬法澶р濈殑闂錛屾潕鑵炬暀鎺堣棰樼粍鍒涙柊鎬у湴鎻愬嚭浜嗕竴縐嶅熀浜庢嫇鎵戠粨鏋勬満鍣ㄥ涔犵殑OER鍌寲媧繪ч嫻嬫柟娉曘傛湰鏂規硶涓昏鍩轟簬鎷撴墤緇撴瀯瀛︿範綆楁硶錛岄氳繃鍒嗘瀽閲戝睘鍘熷瓙鍛ㄥ洿鐨勬嫇鎵戠粨鏋勶紝鎻愬彇鑺傜偣淇℃伅鍜岄噾灞炲師瀛愪笌鍩哄簳鐨勯摼鎺ヤ俊鎭茍緇撳悎灝戦噺鐨勶紙鍗曠┖浣嶇粨鏋勫拰鍙岀┖浣嶇粨鏋勯噾灞炲師瀛?3涓級DFT璁＄畻鏁版嵁錛岃緇冮嫻嬫ā鍨嬶紝騫墮嫻嬪叾浣欒繃娓￠噾灞炲湪涓嶅悓緇撴瀯紕沖熀搴曠殑OER鍌寲鎬ц兘 錛堝浘2錛夈?br />
鍥? 鍩轟簬鎷撴墤緇撴瀯鐨勬満鍣ㄥ涔犳柟娉?
III 鍩轟簬鎷撴墤緇撴瀯鐨勬満鍣ㄥ涔犳柟娉曢嫻嬪崟鍘熷瓙OER鍌寲鎬ц兘
鏈枃鍩轟簬鎷撴墤緇撴瀯鐨勬満鍣ㄥ涔犳柟娉曚笉浠呭皢閲戝睘鍘熷瓙鍛ㄥ洿緇撴瀯淇℃伅浣滀負杈撳叆鏁版嵁錛岃繕寮曞叆涓嶰ER鍌寲鎬ц兘鐩稿叧鐨勪簲涓弬鏁幫紙閲戝睘鍏冪礌鐨勮川閲忥紝鍗婂緞錛宒杞ㄩ亾鐢靛瓙涔︼紝鐢佃礋鎬э紝鐢靛瓙浜插拰鑳藉拰絎竴鐢電鑳斤紝鍥?B錛夊妯″瀷榪涜棰勬祴錛岄嫻嬭宸簿搴︿負6.49 % 錛堝浘3A錛夈傛湰鐮旂┒鎻愬嚭鐨勫熀浜庢満鍣ㄥ涔犳柟娉曠殑鍗曞師瀛愬偓鍖栧墏棰勬祴鏂規硶錛岃兘澶熷ぇ騫呭湴鎻愰珮鍌寲鍓傜殑絳涢夐熷害銆傚叿浣撳湴錛屽湪 40 鏍稿績鐨勮秴綆椾笂榪涜 DFT 璁＄畻錛屾瘡縐嶅厓绱犵殑 ORR 鍌寲媧繪х‘瀹氶渶瑕佸ぇ姒?6涓皬鏃躲傝屽熀浜庢満鍣ㄥ涔犵殑鏂規硶鍖呮嫭璁粌鍜岄嫻嬪叡14縐嶅厓绱犳葷敤鏃剁害40縐掞紝騫朵笖鍙湪瀹剁敤絎旇鏈數鑴戜笂榪涜銆傚偓鍖栧墏鐨勭瓫閫夐熺巼鎻愰珮浜嗙害 130,000 鍊嶏紙鍥?C錛夈?br />
鍥? 鍩轟簬鎷撴墤緇撴瀯鐨勬満鍣ㄥ涔犳柟娉曞姞閫熼噾灞濷ER鍌寲鎬ц兘鐨勯嫻?
IV鍗曞師瀛怬ER鍌寲鎬ц兘涓庡厓绱犲睘鎬х殑鍏崇郴
涓轟簡鏇存湁鏁堝湴閫夊彇鍗曞師瀛愬偓鍖栧墏錛岃鐮旂┒鍥㈤槦鎻愬嚭浜嗕竴縐嶇伀灞卞瀷鏇茬嚎鎻忚堪鏂規硶錛屽茍灝嗘墍鏈夌殑鍗曞師瀛愬偓鍖栧墏鐨?OER 鍌寲媧繪ц繘琛岃〃寰?錛堝浘4b,c錛夈?br />
鍥? 鍗曞師瀛愬偓鍖栨ц兘涓庡厓绱犲睘鎬х殑鐏北鍨嬪叧緋?
璁烘枃寮曠敤淇℃伅錛?/strong>
Machine learning-accelerated prediction of overpotential of oxygen evolution reaction of single-atom catalysts, iScience, Vol. 24, Issue 5, (2021) 102398.
浣滆呯畝浠嬶細
椹噷鍏板ぇ瀛︽潕鑵炬暀鎺堝洟闃燂紙http://lit.umd.edu/錛変笓娉ㄤ簬楂樻ц兘鍙寔緇潗鏂欍佽蔣鏉愭枡銆佷綆緇寸撼綾蟲潗鏂欍佸師瀛愬昂搴﹀偓鍖栧墏銆佽兘婧愬瓨鍌ㄦ潗鏂欑瓑鐨勮璁′笌寮鍙戯紝鐩稿叧鐮旂┒鎴愭灉鍙戣〃鍦∟ature, Science, Nature Review Materials, Nature Nanotechnology, Nature Sustainability, PNAS, PRL, JACS, Advanced Materials, Materials Today, Advanced Energy Materials 絳夊浗闄呴《綰ф湡鍒婏紝騫朵簬2018騫磋崳鑾瘋瑾変負鈥滃浗闄呭彂鏄庡垱閫犲ゥ鏂崱鈥濈殑R&D100澶у錛屼互鍙?019騫撮┈閲屽叞澶у騫村害鍙戞槑濂栵紙鐗╃悊縐戝棰嗗煙錛夈傛潕鑵炬暀鎺堢幇浠婚┈閲屽叞澶у鍏堣繘鍙寔緇潗鏂欎笌鎶鏈疄楠屽涓諱換錛孍xtreme Mechanics Letters鍓富緙栵紝鑽ｈ幏鍥介檯宸ョ▼縐戝瀛︿細闈掑勾縐戝瀹跺绔狅紙2016錛夈傛潕鑵炬暀鎺堝湪2006騫村拰鍝堜經澶у閿佸織鍒氭暀鎺堝叡鍚屽彂璧峰垱寤篿Mechanica.org,鐩墠宸茬粡鎴愪負鍥介檯鍔涘棰嗗煙鐢ㄦ埛鏈澶氱殑緗戠粶璧勬簮騫沖彴銆?br />
鏉庤吘鏁欐巿鐨勫井淇¤棰戝彿2020騫?鏈?鏃ュ紑閫?錛堝井淇¤棰戝彿錛氭潕鑵炬暀鎺堬級錛屾棬鍦ㄥ垎浜鐮斿績寰楋紝鍔╁姏闈掑勾瀛﹁呯鐮旇吘椋炪傛瘡澶╁彂甯冪殑鐭棰戝彈鍒板箍娉涘叧娉ㄥ茍琚獟浣撻噰璁匡紝榪呴熸垚涓哄井淇¤棰戝彿縐戠爺綾誨ご閮ㄥぇ鍙楓?br />
鏉庤吘鏁欐巿姣忓懆涓夈佸懆鍏寳浜椂闂存櫄9鐐瑰噯鏃跺湪寰俊瑙嗛鍙風洿鎾傜洰鍓嶅凡緇忛氳繃寰俊瑙嗛鍙風洿鎾負瓚呰繃12涓?縐戠爺浜哄憳鎻愪緵騫茶揣鍐呭銆備粬鍦ㄨ棰戝彿鎺ㄥ嚭鐨勩愮鐮旇鏂囦笓瀹墮棬璇娿戠郴鍒楃洿鎾妭鐩紝棣栧垱鐜板満鐩存挱淇敼璁烘枃銆傚湪鑺傜洰寮鍔炵涓涓湀鐩存挱闂存誨満瑙傝秴榪?.2涓囷紝鍗曞満鏈楂樺満瑙?.2涓囷紝鎬葷偣璧炴鏁拌秴榪?5涓囷紝榪呴熸垚涓虹鐮斾漢鍛樺叧娉ㄧ殑鐑偣鐩存挱銆?br />
鍔犳潕鑵炬暀鎺堝井淇★紝絎竴鏃墮棿鏀跺埌銆愮鐮旇吘椋炰笓瀹墮棬璇娿戠殑鏈鏂扮洿鎾俊鎭?
鐩稿叧閾炬帴
https://doi.org/10.1016/j.isci.2021.102398
