Nghiên cứu hấp phụ các hợp chất hữu cơ dễ bay hơi trên nền vật liệu nano zno

I H C QU C GIA TP HCM TR NGă I H C BÁCH KHOA PHAN TH H NG HOA NGHIÊN C U H P PH CÁC H P CH T H UăC ăD BAYăH IăTRểNăN N V T LI U NANO ZnO Chuyên ngành: V t Lý K Thu t Mã s : 8520401 LU NăV NăTH CăS TP H CHÍ MINH, tháng 07 n m β0ββ Cơng trình đ Cán b h c hồn thành t i : Tr ngă i h c Bách Khoa - HQGăTPHCM NG C S N ng d n khoa h c : PGS TS Ch ký : Cán b ch m nh n xét : TS PHAN H NG KHIÊM Ch ký : Cán b ch m nh n xét : PGS TS PHAN TH NG C LOAN Ch ký : Lu n v n th c s đ c b o v t i Tr ng i h c Bách Khoa, HQG Tp HCM ngày βγ tháng 07 n m β0ββ Thành ph n H i đ ng đánh giá lu n v n th c s g m: Ch t ch : PGS TS Hu nh Quang Linh β Th kỦ : TS Ph m Th H i Mi n Ph n bi n : TS Phan H ng Khiêm Ph n bi n : PGS TS Phan Th Ng c Loan y viên : PGS TS Ng c S n Xác nh n c a Ch t ch H i đ ng đánh giá LV vƠ Tr ngành sau lu n v n đ CH T CH H Iă ng Khoa qu n lý chuyên c s a ch a (n u có) NG PGS TS Hu nh Quang Linh TR NG KHOA KHOA H C NG D NG TR I H C QU C GIA TP.HCM NGă IăH Că BỄCHăKHOA C NGăHọAăXÃăH Iă CH ăNGH AăVI Tă NAMă căl pă- T ădoă- H nhăphúc NHI MăV ăLU NăV NăTH CăS H tên h c viên : Phan Th H ng Hoa MSHV : 1970γ49 NgƠy, tháng, n m sinh : β7/0β/1993 N i sinh : C n Th Chuyên ngƠnh : V t LỦ K Thu t Y Sinh Mã s : 8520401 I TểNă ăTÀIă:ă NGHIÊN C U H P PH V T LI U NANO ZnO CÁC H P CH T H U C D BAY H I TRÊN N N ADSORPTION OF VOLATILE ORGANIC COMPOUNDS ON ZINC OXIDE: COMPUTATIONAL STUDY II NHI MăV ăVÀăN IăDUNGă:ă Nghiên c u tính ch t n t , tính ch t nhi t n c a h h p ch t h u c d bay h i bao g m hexane, toluene, aniline, butanone, acetone, propanol (có n ng đ cao h i th c a b nh nhơn ung th ph i) h p ph m t ZnO (0001) vƠ ZnO (11 0) T đánh giá ti m n ng c a v t li u nano ZnO cho c m bi n khí vi c nh n bi t có ch n l c h p ch t h u c d bay h i khác nh m ch n đoán s m ung th ph i qua h i th III NGÀYăGIAOăNHI MăV : 22/02/2021 IV NGÀYăHOÀNăTHÀNHăNHI MăV ă:ă06/06/2022 V CỄNăB ăH NGăD Nă:ăPGS.ăTS.ă CỄNăB ăH PGS.ăTS.ă ăNg căS n Tp HCM, ngày 23 tháng 07 n m 2022 CH ăNHI MăB ăMỌNă ÀOăT O NGăD N Ng căS năăăăăăăăăăăăăăăăăăăăăăăPGS.ăTS.ăHu nh Quang Linh TR NG KHOA KHOA H C I NG D NG L I C Mă N L i đ u tiên, em xin g i l i c m n sơu s c đ n th y ch d y, h Ng c S n t n tâm ng d n h tr c ng nh đ ng viên em su t trình th c hi n lu n v n th c s t i phòng thí nghi m V t lý tính tốn, Khoa Khoa h c Tr ng i h c Bách Khoa ậ ng d ng, i H c Qu c Gia Thành ph H Chí Minh Em c ng xin c m n quỦ th y ph̀ng thí nghi m V t lý tính tốn, Khoa Khoa h c ng d ng, Tr ng i h c Bách Khoa ậ i H c Qu c Gia Thành ph H Chí Minh t n tình h tr vƠ ch d y em Bên c nh đó, em xin c m n anh ch b n nhóm nghiên c u c a th y Ng c S n t n tình đ ng viên giúp đ đ em hoàn thành lu n v n nƠy c bi t, em xin đ d ng, Tr ng c c m n QuỦ th y cô công tác t i Khoa Khoa h c i h c Bách Khoa ậ ng i H c Qu c Gia Thành ph H Chí Minh, gi ng d y truy n đ t nh ng ki n th c khoa h c nh ng kinh nghi m b ích cho em trình h c t p t i tr Và c m n nh ng ng ng i b n bên em, đ ng viên vƠ giúp đ em v t qua nh ng khó kh n em h c cao h c, cho em thêm ni m tin vƠ đ ng l c đ v ng b c cu c s ng Cu i cùng, em xin g i l i c m n chơn thƠnh nh t đ n gia đình, anh ch quan tâm t o đ ng l c to l n đ con/em đ c h c t p nh m nơng cao trình đ ki n th c hi u bi t sâu s c h n v khoa h c H n t t c , con/ em/ c m n t t c m i ng i b c vƠo đ i em theo m i cách riêng khác nhau, cho cu c s ng c a em thêm s c màu! Nghiên c u đ c tài tr b i HCM) khuôn kh i h c Qu c gia Thành ph H Chí Minh ( HQG- tài mã s VL2022-20-01 Tp H Chí Minh, ngày 23 tháng 07 n m β0ββ H c viên Phan Th H ng Hoa II TÓM T T Ung th ph i nguyên nhân gây t vong hƠng đ u toàn th gi i Th c nghi m ch r ng ch t h u c d bay h i (VOC) chi m n ng đ cao h i th c a b nh nhơn ung th ph i, Covid-19, ti u đ ng nh hexane, toluene, aniline, butanone, acetone, propanol Bên c nh đó, n ng đ VOC môi tr t ng cao gơy h i nghiêm tr ng cho s c kh e ng không xâm l n b nh ung th ph i, ti u đ đ VOC môi tr ng i Dó đó, nh m ch n đốn s m, ng, Covid 19, c ng nh giám sát n ng ng, nhà khoa h c nghiên c u c m bi n khí d a lo i v t li u khác đ nh n bi t thành ph n VOC ZnO v t li u đ y h a h n cho c m bi n khí v i đ nh y vƠ đ ch n l c cao, có th phát hi n VOC n ng đ r t th p, giá thành r ph bi n Tuy nhiên, ch a có nghiên c u nƠo đ c th c hi n đ kh o sát đ ch n l c c a ZnO l p cho khí hexane, toluene, aniline, butanone, acetone, propanol Vì v y, b ng cách s d ng lý thuy t phi m hàm m t đ (DFT) k t h p v i ph sáng t s t ng trình v n chuy n Boltzmann, nghiên c u nh m làm ng tác vƠ tính ch n l c c a khí nêu thơng qua tính ch t n t tính ch t nhi t n c a ZnO tr c sau h p ph đơy, quan tơm đ n b m t phân c c ZnO (0001) không phân c c ZnO (11 0) B n ch t t ng tác gi a khí VOC b m t ZnO đ c phân lo i thƠnh hai nhóm: t trao đ i n tích h p d n t nh n Các khí VOC đ ng tác c phân lo i chi ti t d a tính ch t nhi t n bao g m đ d n n, đ d n nhi t n t h s Seebeck VOC h p ph ZnO III ABSTRACT Lung cancer is the leading cause of death worldwide Experiments have shown that volatile organic compounds (VOCs) account for high concentrations in the breath of patients with lung cancer, Covid-19, diabetes such as hexane, toluene, aniline, butanone, acetone, propanol In addition, the high concentration of VOC in the environment causes serious harm to human health Therefore, in order to make early and non-invasive diagnosis of lung cancer, diabetes, Covid 19, as well as monitor VOC concentrations in the environment, scientists have studied gas sensors based on different materials to identify VOC ZnO is a promising material for gas sensors with high sensitivity and selectivity, which can detect VOC at very low concentrations It is cheap and widespread However, no studies have been conducted to investigate the selectivity of bilayer ZnO for hexane, toluene, aniline, butanone, acetone, propanol Therefore, by using density functional theory (DFT) combined with Boltzmann transport equation, this study aims to elucidate the interaction and selectivity of the above gases through electrical and thermoelectric properties of ZnO before and after adsorption Here, we are interested in polar ZnO (0001) and non-polar (11 0) surfaces The interaction between the gases and the surfaces belongs to two groups: electrostatic attraction and charge exchange VOCs are classified in detail based on thermoelectric properties including electrical conductivity, electronic thermal conductivity and Seebeck coefficient when VOCs are adsorbed on ZnO IV L IăCAMă OAN Tơi cam đoan đơy lƠ cơng trình nghiên c u c a riêng d c a PGS.TS is h ng d n Ng c S n Các k t qu nghiên c u k t lu n lu n v n trung th c, đ c đ ng tác gi cho phép s d ng vƠ ch a t ng công b b t k m t cơng trình khác Vi c tham kh o ngu n tài li u đ c trích d n ghi ngu n tài li u tham kh o quy đ nh Tác gi Phan Th H ng Hoa V M CL C NHI MăV ăLU NăV NăTH CăS I L I C Mă N II TÓM T T III L IăCAMă OAN V DANH M C CÁC THU T NG VI T T T VIII DANH M C CÁC B NG BI U VIII DANH M C CÁC HÌNH V IX CH NGă1ăM U 1.1 T́nh c p thi t c aăđ tƠi vƠ ĺ ch năđ tƠi 1.2 ́ ngh a khoa h c vƠ th c ti n c aăđ tƠi 1.3 M c tiêu nghiên c u,ăđ iăt ng, ph m vi c aăđ tƠi 1.3.1 M c tiêu nghiên c u c a đ tài 1.3.2 it ng nghiên c u c a đ tài 1.3.3 Ph m vi nghiên c u c a đ t̀i CH NGă2ăT NG QUAN 2.1 Gi i thi u h p ch t VOC 2.1.1 Khái ni m 2.1.2 C ch sinh khí VOC môi tr ng n i bào 2.1.3 D u hi u sinh h c VOC 2.2 Ph ngăphápănh n bi t VOC 2.3 V t li u ZnO 2.4 Các lo i c m bi năkh́ăđi n hình 10 2.4.1 C m bi n khí hóa kháng 10 2.4.2 C m bi n khí nhi t n 10 2.4.3 Các thông s c a c m bi n 11 2.5 Nh ng thành t uăđángăchúắătrongănghiênăc u c m bi n khí VOC 12 VI 2.5.1 Nghiên c u n c 12 2.5.2 Nghiên c u qu c t 13 CH NGă3ăPH 3.1 Ph NGăPHỄP NGHIÊN C U 16 ngăpháp ĺ thuy t phi m hƠm m tăđ 17 3.1.1 Ph ng trình Schrưdinger 17 3.1.2 Các đ nh lý Hohenberg-Kohn 17 3.1.3 Các ph ng trình Kohn-Sham 18 3.1.4 Phi m h̀m trao đ i t 3.1.5 ng quan 19 nh lý Bloch b c s sóng ph ng 20 3.1.6 S d ng gi th 21 3.1.7 Ch́o h́a 22 3.1.8 L c Hellman-Feyman v̀ c c ti u h́a tr c ti p phi m h̀m n ng l ng Kohn-Sham 23 3.2 M tăđ tr ng tháiăđi n t 23 3.3 Chi ti t t́nh tốn mơ ph ng 24 CH NGă4ăK T QU VÀ TH O LU N 28 4.1 H p ph VOC m t ZnO 28 4.1.1 N ng l 4.1.2 ng h p ph 28 i n tích Bader 31 4.1.3 M t đ tr ng thái n t 34 4.2 Các tính ch t nhi tăđi n 36 CH NGă5 K T LU N 45 DANH M C CÁC CƠNG TRÌNH KHOA H C 46 TÀI LI U THAM KH O 47 VII DANH M C CÁC THU T NG T vi t t t VI T T T ́ăngh aăti ng Anh ti ng Vi t VOC Volatile organic compound: H p ch t h u c d bay h i DFT Density functional theory: Lý thuy t phi m hàm m t đ LDA Local density approximation: X p x m t đ đ a ph GGA Generalized gradient approximation: X p x gradient t ng quát PBE Perdew-Burke-Ernzerhof: Phi m hàm PBE CDD Charge density difference: Sai khác m t đ n tích DOS Density of states: M t đ tr ng thái n t VASP GC-MS ng Vienna ab initio simulation package: Ph n m m mô ph ng VASP Gas Chromatography - Mass Spectroscopy: Ph ng pháp s c ký khí ậ quang ph kh i PPB Parts per billion: M t ph n t PPM Parts per million: M t ph n tri u DANH M C CÁC B NG BI U N i dung Trang B ng 4-1: N ng l ng h p ph (eV) c a VOC m t ZnO (0001), ZnO (11 0) kho ng cách g n nh t h (Å) t VOC đ n b m t ZnO 31 B ng 4-2: M t đ trao đ i n tích (e-) c a nguyên t h [VOC + ZnO] D u c ng d u tr đ i di n cho s nh n vƠ nh ng n tích âm M t đ trao đ i n tích c ng đ c trình bày Hình 4.3 4.4 32 VIII TÀI LI U THAM KH O [1] I Manisalidis 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2.ăQuáătrìnhăđƠoăt o a.ă IH C T t nghi p Tr ng/Vi n: Tr ng i H c Bách Khoa ậ i H c Qu c Gia TPHCM Lo i hình đƠo t o: Chính quy Ngành h c: V t Lý K Thu t Th i gian đƠo t o t n m: β014 đ n n m β018 X p lo i t t nghi p: Khá b.ăSAUă IH C H c cao h c t n m β019 đ n nay, t i Tr ng i H c Bách Khoa ậ i H c Qu c Gia TPHCM Chuyên ngành: V t Lý K Thu t Y Sinh Quá trình h c t p làm vi c c a b n thân (t h căđ i h căđ n nay): T Ngày 2014 n đơu H c ho c làm vi c Ngày 2018 H c V t lý k Thành tích h ct p Tr thu t Y Sinh ng i H c Bách X p lo i: Khoa ậ i H c Qu c Khá Gia TPHCM a 2019 Nay Tr H c V t lý k thu t Y Sinh ng i H c Bách Trung bình Khoa ậ i H c Qu c tích l y: Gia TPHCM 8.27/10 K t qu ho tăđ ng khoa h c, k thu t 4.1 tài NCKH Nghiên c u b t gi , chuy năđ i, s d ng nhiên li u t carbon dioxide tài: C p i H c Qu c Gia TPHCM Ch nhi m đ tài: PGS.TS Ng c S n N m: 2022-2024 T i: Phịng thí nghi m V t lý tính tốn, Khoa Khoa H c ng D ng, Tr i H c Bách Khoa ậ 4.2 ng i H c Qu c Gia TPHCM Bài báo khoa h c P T H Hoa, V Chihaia, O K Le, P T Hai, D L Quan, H T Thanh, and D N Son, “Selectivity of volatile organic compounds on zinc oxide surfaces for gas sensors,” Physical Chemistry Chemical Physics, in press, 2022 4.3 H i ngh khoa h c P T H Hoa, P N Minh, D N Son, “Oxygen Reduction Reaction On FeIIIPorphyrin”, presented at the Symposium on Applied Science (ISAS 2019), October 2019 P T H Hoa, and D N Son, “Electronic and thermoelectric properties of ZnO under the adsorption of lung cancer-related gases: first-principle study,” in Program & Abstracts: 46th Vietnam Conference on Theoretical Physics, pp 78, Hanoi, 4-6th October 2021 P T H Hoa, and D N Son, “Adsorption of Volatile Organic Compounds on Zinc Oxide,” presented at The 3rd Vietnam-Taiwan joint internationa l conference on emergent materials session - ISAS2021, Hochiminh, 15th October 2021 P T H Hoa, and D N Son, “Investigating physical properties of ZnO under adsorption of volatile organic compounds by density functional theory,” will b present at 12th Vietnam National Conference of Solid Physics and Materia ls Science (SPMS 2021), Cantho, 13-15th August 2022 Kh n ngăchuyênămôn,ănguy n v ng hi n v ho tăđ ng khoa h c, k thu t - Nghiên c u c ch ho t đ ng c a ph n ng hóa h c m t ch t xúc tác - Nghiên c u đ c tính c a c m bi n khí ch n đốn ung th - Nghiên c u ch đ b ng ph ph giai đo n s m ng pháp mô ph ng V t lý tính tốn am mê nghiên c u khoa h c, đ c bi t l nh v c Y h c, v i c m tìm ng pháp ch n đốn ung th s m, nhanh xác L iăcamăđoan Tơi xin cam đoan nh ng n i dung khai lƠ s th t xin ch u trách nhi m tr c pháp lu t v n i dung lý l ch khoa h c c a b n thân Ngày 23 tháng 07 n mă2022 Ng i khai ký tên Phan Th H ng Hoa c ... oxit kim lo i c u trúc nano Do đó, r t nhi u n l c dành cho vi c t ng h p c u trúc nano ZnO bao g m h t nano l ng t [58], nano [59], s i nano [60], ng nano [61], c u trúc nano phân c p [62], phim... ng m t khác c a ZnO [70, 71] Do đó, m t (0001) (11 0) đ lu n v n nƠy Hình 2.2: Các m t n hình c a ZnO [43] c nghiên c u Các h t nano vi h t ZnO thu hút đ c s quan tâm l n c a nhà nghiên c u nh... ăTÀIă:ă NGHIÊN C U H P PH V T LI U NANO ZnO CÁC H P CH T H U C D BAY H I TRÊN N N ADSORPTION OF VOLATILE ORGANIC COMPOUNDS ON ZINC OXIDE: COMPUTATIONAL STUDY II NHI MăV ăVÀăN IăDUNGă:ă Nghiên